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ZINC00879567 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorop

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摘 要:ZINC00879567 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-,3-[[(2S)-oxolan-2-yl]methyl]thiourea,Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=C(C=C3)F)C(=S)NCC4CCCO4,Isomeric SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)C
[Synonyms]
ZINC00879567
[Structure]
ZINC00879567 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorop

[ Properties Computed from Structure]
Molecular Weight469.571523 [g/mol]
Molecular FormulaC25H28FN3O3S
XLogP3.2
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count8
Tautomer Count4
Exact Mass469.183541
MonoIsotopic Mass469.183541
Topological Polar Surface Area62.8
Heavy Atom Count33
Formal Charge0
Complexity713
Isotope Atom Count0
Defined Atom StereoCenter Count1
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-[[(2S)-oxolan-2-yl]methyl]thiourea
Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=C(C=C3)F)C(=S)NCC4CCCO4
Isomeric SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=C(C=C3)F)C(=S)NC[C@@H]4CCCO4
InChI: InChI=1/C25H28FN3O3S/c1-2-31-21-9-10-23-18(13-21)12-19(24(30)28-23)16-29
(15-17-5-7-20(26)8-6-17)25(33)27-14-22-4-3-11-32-22/h5-10,12-13,22H,2-4,
11,14-16H2,1H3,(H,27,33)(H,28,30)/t22-/m0/s1/f/h27-28H

 
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