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ZINC00880138,ASN 03367240, 1-cyclopentyl-1-[(6-methoxy-2-oxo-1H-quinol

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摘 要:ZINC00880138,ASN 03367240, 1-cyclopentyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-,methylpropyl)thiourea,Canonical SMILES: CC(C)CNC(=S)N(CC1=CC2=C(C=CC(=C2)OC)NC1=O)C3CCCC3,InChI: InChI=1/C21H29N3O2S/c1-14(2)12-22-21(27)24(17-6-4-5-7-17)13-1
[Synonyms]
ZINC00880138
ASN 03367240

[Structure]
ZINC00880138,ASN 03367240, 1-cyclopentyl-1-[(6-methoxy-2-oxo-1H-quinol

[ Properties Computed from Structure]
Molecular Weight387.53886 [g/mol]
Molecular FormulaC21H29N3O2S
XLogP2.8
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count6
Tautomer Count4
Exact Mass387.198048
MonoIsotopic Mass387.198048
Topological Polar Surface Area53.6
Heavy Atom Count27
Formal Charge0
Complexity572
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: 1-cyclopentyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-
methylpropyl)thiourea
Canonical SMILES: CC(C)CNC(=S)N(CC1=CC2=C(C=CC(=C2)OC)NC1=O)C3CCCC3
InChI: InChI=1/C21H29N3O2S/c1-14(2)12-22-21(27)24(17-6-4-5-7-17)13-16-10-15-11-
18(26-3)8-9-19(15)23-20(16)25/h8-11,14,17H,4-7,12-13H2,1-3H3,(H,22,
27)(H,23,25)/f/h22-23H

 
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