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Oprea1_803419,ASN 03367480, 1-(1,3-benzodioxol-5-ylmethyl)-1-[(7,,8-di

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摘 要:Oprea1_803419,ASN 03367480, 1-(1,3-benzodioxol-5-ylmethyl)-1-[(7,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea,Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC4=C(C=C3)OCO4)C(=O)NC5=CC=CC=C5)C,InChI: InChI=1/C27H25N3O4/c1-17-8-10-20-
[Synonyms]
Oprea1_803419
ASN 03367480

[Structure]
Oprea1_803419,ASN 03367480, 1-(1,3-benzodioxol-5-ylmethyl)-1-[(7,,8-di

[ Properties Computed from Structure]
Molecular Weight455.5051 [g/mol]
Molecular FormulaC27H25N3O4
XLogP4
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count4
Exact Mass455.184506
MonoIsotopic Mass455.184506
Topological Polar Surface Area79.9
Heavy Atom Count34
Formal Charge0
Complexity780
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-(1,3-benzodioxol-5-ylmethyl)-1-[(7,
8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea
Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC4=C(C=C3)OCO4)C(=O)NC5=CC=CC=C5)C
InChI: InChI=1/C27H25N3O4/c1-17-8-10-20-13-21(26(31)29-25(20)18(17)2)15-30(27
(32)28-22-6-4-3-5-7-22)14-19-9-11-23-24(12-19)34-16-33-23/h3-13H,
14-16H2,1-2H3,(H,28,32)(H,29,31)/f/h28-29H

 
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