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ZINC00879663,ASN 03366866, 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(7

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摘 要:ZINC00879663,ASN 03366866, 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-,yl)methyl]thiourea,Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CCO)C(=S)NC3=CC=C(C=C3)F,InChI: InChI=1/C20H20FN3O3S/c1-27-17-7-2-13-10-14(19(26)2
[Synonyms]
ZINC00879663
ASN 03366866

[Structure]
ZINC00879663,ASN 03366866, 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(7

[ Properties Computed from Structure]
Molecular Weight401.454503 [g/mol]
Molecular FormulaC20H20FN3O3S
XLogP1.5
H-Bond Donor3
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count4
Exact Mass401.12094
MonoIsotopic Mass401.12094
Topological Polar Surface Area73.8
Heavy Atom Count28
Formal Charge0
Complexity595
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: 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-
yl)methyl]thiourea
Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CCO)C(=S)NC3=CC=C(C=C3)F
InChI: InChI=1/C20H20FN3O3S/c1-27-17-7-2-13-10-14(19(26)23-18(13)11-17)12-24(8-
9-25)20(28)22-16-5-3-15(21)4-6-16/h2-7,10-11,25H,8-9,12H2,1H3,(H,22,
28)(H,23,26)/f/h22-23H

 
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