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ZINC00880137,ASN 03367239, 1-cyclopentyl-3-ethyl-1-[(6-methoxy-2-oxo-1

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摘 要:ZINC00880137,ASN 03367239, 1-cyclopentyl-3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl],thiourea,Canonical SMILES: CCNC(=S)N(CC1=CC2=C(C=CC(=C2)OC)NC1=O)C3CCCC3,InChI: InChI=1/C19H25N3O2S/c1-3-20-19(25)22(15-6-4-5-7-15)12-14-10-13-11-16(24-,2)8
[Synonyms]
ZINC00880137
ASN 03367239

[Structure]
ZINC00880137,ASN 03367239, 1-cyclopentyl-3-ethyl-1-[(6-methoxy-2-oxo-1

[ Properties Computed from Structure]
Molecular Weight359.4857 [g/mol]
Molecular FormulaC19H25N3O2S
XLogP2.2
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count5
Tautomer Count4
Exact Mass359.166748
MonoIsotopic Mass359.166748
Topological Polar Surface Area53.6
Heavy Atom Count25
Formal Charge0
Complexity531
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-3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]
thiourea
Canonical SMILES: CCNC(=S)N(CC1=CC2=C(C=CC(=C2)OC)NC1=O)C3CCCC3
InChI: InChI=1/C19H25N3O2S/c1-3-20-19(25)22(15-6-4-5-7-15)12-14-10-13-11-16(24-
2)8-9-17(13)21-18(14)23/h8-11,15H,3-7,12H2,1-2H3,(H,20,25)(H,21,
23)/f/h20-21H

 
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