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ASN 03366781 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorop

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摘 要:ASN 03366781 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-,3-(phenylmethyl)thiourea,Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=C(C=C3)F)C(=S)NCC4=CC=CC=C4,InChI: InChI=1/C27H26FN3O2S/c1-2-33-24-12-13-25-21(15-2
[Synonyms]
ASN 03366781
[Structure]
ASN 03366781 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorop

[ Properties Computed from Structure]
Molecular Weight475.577643 [g/mol]
Molecular FormulaC27H26FN3O2S
XLogP4.5
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count8
Tautomer Count4
Exact Mass475.172976
MonoIsotopic Mass475.172976
Topological Polar Surface Area53.6
Heavy Atom Count34
Formal Charge0
Complexity719
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-(phenylmethyl)thiourea
Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=C(C=C3)F)C(=S)NCC4=CC=CC=C4
InChI: InChI=1/C27H26FN3O2S/c1-2-33-24-12-13-25-21(15-24)14-22(26(32)30-25)18-
31(17-20-8-10-23(28)11-9-20)27(34)29-16-19-6-4-3-5-7-19/h3-15H,2,
16-18H2,1H3,(H,29,34)(H,30,32)/f/h29-30H

 
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