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ASN 03367011 1-[(4-fluorophenyl)methyl]-1-[(7-methoxy-2-oxo-1H-quinoli

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摘 要:ASN 03367011 1-[(4-fluorophenyl)methyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-,3-(phenylmethyl)thiourea,Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=C(C=C3)F)C(=S)NCC4=CC=CC=C4,InChI: InChI=1/C26H24FN3O2S/c1-32-23-12-9-20-13-21(25(3
[Synonyms]
ASN 03367011
[Structure]
ASN 03367011 1-[(4-fluorophenyl)methyl]-1-[(7-methoxy-2-oxo-1H-quinoli

[ Properties Computed from Structure]
Molecular Weight461.551063 [g/mol]
Molecular FormulaC26H24FN3O2S
XLogP4.1
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count7
Tautomer Count4
Exact Mass461.157326
MonoIsotopic Mass461.157326
Topological Polar Surface Area53.6
Heavy Atom Count33
Formal Charge0
Complexity704
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-[(4-fluorophenyl)methyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-
3-(phenylmethyl)thiourea
Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=C(C=C3)F)C(=S)NCC4=CC=CC=C4
InChI: InChI=1/C26H24FN3O2S/c1-32-23-12-9-20-13-21(25(31)29-24(20)14-23)17-30
(16-19-7-10-22(27)11-8-19)26(33)28-15-18-5-3-2-4-6-18/h2-14H,15-17H2,
1H3,(H,28,33)(H,29,31)/f/h28-29H

 
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