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ZINC00880058 3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)m

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摘 要:ZINC00880058 3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S),-oxolan-2-yl]methyl]thiourea,Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3CCCO3)C(=S)NC4=CC=C(C=C4)F,Isomeric SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(C[C@@H]3
[Synonyms]
ZINC00880058
[Structure]
ZINC00880058 3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)m

[ Properties Computed from Structure]
Molecular Weight441.518363 [g/mol]
Molecular FormulaC23H24FN3O3S
XLogP2.6
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count4
Exact Mass441.152241
MonoIsotopic Mass441.152241
Topological Polar Surface Area62.8
Heavy Atom Count31
Formal Charge0
Complexity683
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: 3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)
-oxolan-2-yl]methyl]thiourea
Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3CCCO3)C(=S)NC4=CC=C(C=C4)F
Isomeric SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(C[C@@H]3CCCO3)C(=S)NC4=CC=C(C=C4)F
InChI: InChI=1/C23H24FN3O3S/c1-29-19-8-9-21-15(12-19)11-16(22(28)26-21)13-27
(14-20-3-2-10-30-20)23(31)25-18-6-4-17(24)5-7-18/h4-9,11-12,20H,2-3,10,
13-14H2,1H3,(H,25,31)(H,26,28)/t20-/m0/s1/f/h25-26H

 
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