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1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]-1

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摘 要: 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]-1-,(phenylmethyl)thiourea,Canonical SMILES: CC(C1=CC=CC=C1)NC(=S)N(CC2=CC=CC=C2)CC3=CC4=C(C=C(C=C4)OC)NC3=O,Isomeric SMILES: C[C@H](C1=CC=CC=C1)NC(=S)N(CC2=CC=CC=C2)CC3=CC4=C(C=C(C=
[Synonyms]

[Structure]
 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]-1

[ Properties Computed from Structure]
Molecular Weight457.58718 [g/mol]
Molecular FormulaC27H27N3O2S
XLogP4.5
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count7
Tautomer Count4
Exact Mass457.182398
MonoIsotopic Mass457.182398
Topological Polar Surface Area53.6
Heavy Atom Count33
Formal Charge0
Complexity700
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-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]-1-
(phenylmethyl)thiourea
Canonical SMILES: CC(C1=CC=CC=C1)NC(=S)N(CC2=CC=CC=C2)CC3=CC4=C(C=C(C=C4)OC)NC3=O
Isomeric SMILES: C[C@H](C1=CC=CC=C1)NC(=S)N(CC2=CC=CC=C2)CC3=CC4=C(C=C(C=C4)OC)NC3=O
InChI: InChI=1/C27H27N3O2S/c1-19(21-11-7-4-8-12-21)28-27(33)30(17-20-9-5-3-6-
10-20)18-23-15-22-13-14-24(32-2)16-25(22)29-26(23)31/h3-16,19H,17-18H2,
1-2H3,(H,28,33)(H,29,31)/t19-/m1/s1/f/h28-29H

 
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