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ASN 03366775 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorop

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摘 要:ASN 03366775 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-,3-(4-methoxyphenyl)thiourea,Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=C(C=C3)F)C(=S)NC4=CC=C(C=C4)OC,InChI: InChI=1/C27H26FN3O3S/c1-3-34-24-12-13-25-1
[Synonyms]
ASN 03366775
[Structure]
ASN 03366775 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorop

[ Properties Computed from Structure]
Molecular Weight491.577043 [g/mol]
Molecular FormulaC27H26FN3O3S
XLogP4.3
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count8
Tautomer Count4
Exact Mass491.167891
MonoIsotopic Mass491.167891
Topological Polar Surface Area62.8
Heavy Atom Count35
Formal Charge0
Complexity750
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-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-
3-(4-methoxyphenyl)thiourea
Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=C(C=C3)F)C(=S)NC4=CC=C(C=C4)OC
InChI: InChI=1/C27H26FN3O3S/c1-3-34-24-12-13-25-19(15-24)14-20(26(32)30-25)17-
31(16-18-4-6-21(28)7-5-18)27(35)29-22-8-10-23(33-2)11-9-22/h4-15H,3,
16-17H2,1-2H3,(H,29,35)(H,30,32)/f/h29-30H

 
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