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NCGC00111711-01,C683-0560, N-(3,5-dimethoxyphenyl)-2-[[2-(4-methylphen

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摘 要:NCGC00111711-01,C683-0560, N-(3,5-dimethoxyphenyl)-2-[[2-(4-methylphenyl)-5H-chromeno[3,,2-e]pyrimidin-4-yl]sulfanyl]acetamide,Canonical SMILES: CC1=CC=C(C=C1)C2=NC3=C(CC4=CC=CC=C4O3)C(=N2)SCC(=O)NC5=CC(=CC(=C5)OC)OC,InChI: InChI=1/C28H25N3O4S/c1-17-
[Synonyms]
NCGC00111711-01
C683-0560

[Structure]
NCGC00111711-01,C683-0560, N-(3,5-dimethoxyphenyl)-2-[[2-(4-methylphen

[ Properties Computed from Structure]
Molecular Weight499.5808 [g/mol]
Molecular FormulaC28H25N3O4S
XLogP5.3
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count2
Exact Mass499.156577
MonoIsotopic Mass499.156577
Topological Polar Surface Area82.6
Heavy Atom Count36
Formal Charge0
Complexity709
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-(3,5-dimethoxyphenyl)-2-[[2-(4-methylphenyl)-5H-chromeno[3,
2-e]pyrimidin-4-yl]sulfanyl]acetamide
Canonical SMILES: CC1=CC=C(C=C1)C2=NC3=C(CC4=CC=CC=C4O3)C(=N2)SCC(=O)NC5=CC(=CC(=C5)OC)OC
InChI: InChI=1/C28H25N3O4S/c1-17-8-10-18(11-9-17)26-30-27-23(12-19-6-4-5-7-24
(19)35-27)28(31-26)36-16-25(32)29-20-13-21(33-2)15-22(14-20)34-3/h4-11,
13-15H,12,16H2,1-3H3,(H,29,32)/f/h29H

 
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