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Oprea1_385315,Oprea1_555688,ZINC00929876,ASN 04394976, N-(2,5-dimethox

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摘 要:Oprea1_385315,Oprea1_555688,ZINC00929876,ASN 04394976, N-(2,5-dimethoxyphenyl)-2-[(7-methyl-[1,3]dioxolo[4,,5-g]quinolin-6-yl)sulfanyl]acetamide,Canonical SMILES: CC1=C(N=C2C=C3C(=CC2=C1)OCO3)SCC(=O)NC4=C(C=CC(=C4)OC)OC,InChI: InChI=1/C21H20N2O5S/c1-
[Synonyms]
Oprea1_385315
Oprea1_555688
ZINC00929876
ASN 04394976

[Structure]
Oprea1_385315,Oprea1_555688,ZINC00929876,ASN 04394976, N-(2,5-dimethox

[ Properties Computed from Structure]
Molecular Weight412.4589 [g/mol]
Molecular FormulaC21H20N2O5S
XLogP3.2
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count2
Exact Mass412.109292
MonoIsotopic Mass412.109292
Topological Polar Surface Area78.9
Heavy Atom Count29
Formal Charge0
Complexity567
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-(2,5-dimethoxyphenyl)-2-[(7-methyl-[1,3]dioxolo[4,
5-g]quinolin-6-yl)sulfanyl]acetamide
Canonical SMILES: CC1=C(N=C2C=C3C(=CC2=C1)OCO3)SCC(=O)NC4=C(C=CC(=C4)OC)OC
InChI: InChI=1/C21H20N2O5S/c1-12-6-13-7-18-19(28-11-27-18)9-15(13)23-21(12)29-
10-20(24)22-16-8-14(25-2)4-5-17(16)26-3/h4-9H,10-11H2,1-3H3,(H,22,
24)/f/h22H

 
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