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1-(1,,3-benzodioxol-5-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)

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摘 要: 1-(1,,3-benzodioxol-5-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-,3-[(1S)-1-phenylethyl]thiourea,Canonical SMILES: CC(C1=CC=CC=C1)NC(=S)N(CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=CC(=C5)OC)NC4=O,Isomeric SMILES: C[C@@H](C1=CC=CC=C1)NC(=S)N(CC2=CC
[Synonyms]

[Structure]
 1-(1,,3-benzodioxol-5-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)

[ Properties Computed from Structure]
Molecular Weight501.59668 [g/mol]
Molecular FormulaC28H27N3O4S
XLogP4.2
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count4
Exact Mass501.172227
MonoIsotopic Mass501.172227
Topological Polar Surface Area72.1
Heavy Atom Count36
Formal Charge0
Complexity817
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-(1,
3-benzodioxol-5-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-
3-[(1S)-1-phenylethyl]thiourea
Canonical SMILES: CC(C1=CC=CC=C1)NC(=S)N(CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=CC(=C5)OC)NC4=O
Isomeric SMILES: C[C@@H](C1=CC=CC=C1)NC(=S)N(CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=CC(=C5)OC)
NC4=O
InChI: InChI=1/C28H27N3O4S/c1-18(20-6-4-3-5-7-20)29-28(36)31(15-19-8-11-25-26
(12-19)35-17-34-25)16-22-13-21-14-23(33-2)9-10-24(21)30-27(22)32/h3-14,
18H,15-17H2,1-2H3,(H,29,36)(H,30,32)/t18-/m0/s1/f/h29-30H

 
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