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ASN 03366820 3-(4-fluorophenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)m

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摘 要:ASN 03366820 3-(4-fluorophenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-,(phenylmethyl)thiourea,Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=CC=C3)C(=S)NC4=CC=C(C=C4)F,InChI: InChI=1/C25H22FN3O2S/c1-31-22-12-7-18-13-19(24(30)28-23(1
[Synonyms]
ASN 03366820
[Structure]
ASN 03366820 3-(4-fluorophenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)m

[ Properties Computed from Structure]
Molecular Weight447.524483 [g/mol]
Molecular FormulaC25H22FN3O2S
XLogP3.9
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count6
Tautomer Count4
Exact Mass447.141676
MonoIsotopic Mass447.141676
Topological Polar Surface Area53.6
Heavy Atom Count32
Formal Charge0
Complexity689
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-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-
(phenylmethyl)thiourea
Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=CC=C3)C(=S)NC4=CC=C(C=C4)F
InChI: InChI=1/C25H22FN3O2S/c1-31-22-12-7-18-13-19(24(30)28-23(18)14-22)16-29
(15-17-5-3-2-4-6-17)25(32)27-21-10-8-20(26)9-11-21/h2-14H,15-16H2,1H3,
(H,27,32)(H,28,30)/f/h27-28H

 
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