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Oprea1_112677,Oprea1_253144,ZINC00929871,ASN 04395007,N-Cyclohexyl-2-(

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摘 要:Oprea1_112677,Oprea1_253144,ZINC00929871,ASN 04395007,N-Cyclohexyl-2-(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-acetamide, N-cyclohexyl-2-[(7-methyl-[1,3]dioxolo[4,,5-g]quinolin-6-yl)sulfanyl]acetamide,Canonical SMILES: CC1=C(N=C2C=C3C(=CC2=
[Synonyms]
Oprea1_112677
Oprea1_253144
ZINC00929871
ASN 04395007
N-Cyclohexyl-2-(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-acetamide

[Structure]
Oprea1_112677,Oprea1_253144,ZINC00929871,ASN 04395007,N-Cyclohexyl-2-(

[ Properties Computed from Structure]
Molecular Weight358.45458 [g/mol]
Molecular FormulaC19H22N2O3S
XLogP3.7
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count2
Exact Mass358.135113
MonoIsotopic Mass358.135113
Topological Polar Surface Area60.5
Heavy Atom Count25
Formal Charge0
Complexity472
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-cyclohexyl-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)NC4CCCCC4
InChI: InChI=1/C19H22N2O3S/c1-12-7-13-8-16-17(24-11-23-16)9-15(13)21-19(12)25-
10-18(22)20-14-5-3-2-4-6-14/h7-9,14H,2-6,10-11H2,1H3,(H,20,22)/f/h20H

 
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