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Oprea1_043762,Oprea1_064596,ZINC00929996,ASN 04395011,2-(7-Methyl-[1,3

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摘 要:Oprea1_043762,Oprea1_064596,ZINC00929996,ASN 04395011,2-(7-Methyl-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-N-o-tolyl-acetamide, 2-[(7-methyl-[1,3]dioxolo[4,,5-g]quinolin-6-yl)sulfanyl]-N-(2-methylphenyl)acetamide,Canonical SMILES: CC1=CC=CC=C1NC(=O)
[Synonyms]
Oprea1_043762
Oprea1_064596
ZINC00929996
ASN 04395011
2-(7-Methyl-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-N-o-tolyl-acetamide

[Structure]
Oprea1_043762,Oprea1_064596,ZINC00929996,ASN 04395011,2-(7-Methyl-[1,3

[ Properties Computed from Structure]
Molecular Weight366.43352 [g/mol]
Molecular FormulaC20H18N2O3S
XLogP3.6
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count2
Exact Mass366.103813
MonoIsotopic Mass366.103813
Topological Polar Surface Area60.5
Heavy Atom Count26
Formal Charge0
Complexity505
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: 2-[(7-methyl-[1,3]dioxolo[4,
5-g]quinolin-6-yl)sulfanyl]-N-(2-methylphenyl)acetamide
Canonical SMILES: CC1=CC=CC=C1NC(=O)CSC2=C(C=C3C=C4C(=CC3=N2)OCO4)C
InChI: InChI=1/C20H18N2O3S/c1-12-5-3-4-6-15(12)21-19(23)10-26-20-13(2)7-14-8-
17-18(25-11-24-17)9-16(14)22-20/h3-9H,10-11H2,1-2H3,(H,21,23)/f/h21H

 
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