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ZINC00931512,ASN 03271313, 1-[(6,,8-dimethyl-2-oxo-1H-quinolin-3-yl)me

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摘 要:ZINC00931512,ASN 03271313, 1-[(6,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-,methylthiourea,Canonical SMILES: CC1=CC(=C2C(=C1)C=C(C(=O)N2)CN(CC3=CC=C(C=C3)F)C(=S)NC)C,InChI: InChI=1/C21H22FN3OS/c1-13-8-14(2)19-16(9-13)10-
[Synonyms]
ZINC00931512
ASN 03271313

[Structure]
ZINC00931512,ASN 03271313, 1-[(6,,8-dimethyl-2-oxo-1H-quinolin-3-yl)me

[ Properties Computed from Structure]
Molecular Weight383.482283 [g/mol]
Molecular FormulaC21H22FN3OS
XLogP3.1
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count4
Tautomer Count4
Exact Mass383.146761
MonoIsotopic Mass383.146761
Topological Polar Surface Area44.4
Heavy Atom Count27
Formal Charge0
Complexity588
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-[(6,
8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-
methylthiourea
Canonical SMILES: CC1=CC(=C2C(=C1)C=C(C(=O)N2)CN(CC3=CC=C(C=C3)F)C(=S)NC)C
InChI: InChI=1/C21H22FN3OS/c1-13-8-14(2)19-16(9-13)10-17(20(26)24-19)12-25(21
(27)23-3)11-15-4-6-18(22)7-5-15/h4-10H,11-12H2,1-3H3,(H,23,27)(H,24,
26)/f/h23-24H

 
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