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ASN 03366783 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorop

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摘 要:ASN 03366783 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-,3-(2-phenylethyl)thiourea,Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=C(C=C3)F)C(=S)NCCC4=CC=CC=C4,InChI: InChI=1/C28H28FN3O2S/c1-2-34-25-12-13-26-22(17
[Synonyms]
ASN 03366783
[Structure]
ASN 03366783 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorop

[ Properties Computed from Structure]
Molecular Weight489.604223 [g/mol]
Molecular FormulaC28H28FN3O2S
XLogP4.7
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count9
Tautomer Count4
Exact Mass489.188626
MonoIsotopic Mass489.188626
Topological Polar Surface Area53.6
Heavy Atom Count35
Formal Charge0
Complexity734
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-(2-phenylethyl)thiourea
Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=C(C=C3)F)C(=S)NCCC4=CC=CC=C4
InChI: InChI=1/C28H28FN3O2S/c1-2-34-25-12-13-26-22(17-25)16-23(27(33)31-26)19-
32(18-21-8-10-24(29)11-9-21)28(35)30-15-14-20-6-4-3-5-7-20/h3-13,16-17H,
2,14-15,18-19H2,1H3,(H,30,35)(H,31,33)/f/h30-31H

 
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