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ZINC00879791 1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl

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摘 要:ZINC00879791 1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-,oxolan-2-yl]methyl]thiourea,Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(C3CCCC3)C(=S)NCC4CCCO4,Isomeric SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(C3CCCC3)C(=S)NC[C@@H
[Synonyms]
ZINC00879791
[Structure]
ZINC00879791 1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl

[ Properties Computed from Structure]
Molecular Weight415.54896 [g/mol]
Molecular FormulaC22H29N3O3S
XLogP2.1
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count6
Tautomer Count4
Exact Mass415.192963
MonoIsotopic Mass415.192963
Topological Polar Surface Area62.8
Heavy Atom Count29
Formal Charge0
Complexity635
Isotope Atom Count0
Defined Atom StereoCenter Count1
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-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-
oxolan-2-yl]methyl]thiourea
Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(C3CCCC3)C(=S)NCC4CCCO4
Isomeric SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(C3CCCC3)C(=S)NC[C@@H]4CCCO4
InChI: InChI=1/C22H29N3O3S/c1-27-18-9-8-15-11-16(21(26)24-20(15)12-18)14-25(17-
5-2-3-6-17)22(29)23-13-19-7-4-10-28-19/h8-9,11-12,17,19H,2-7,10,13-14H2,
1H3,(H,23,29)(H,24,26)/t19-/m0/s1/f/h23-24H

 
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