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Oprea1_055364,Oprea1_465296,ZINC00924010,ASN 04367715, N-(1,3-benzodio

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摘 要:Oprea1_055364,Oprea1_465296,ZINC00924010,ASN 04367715, N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[(7,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide,Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC4=C(C=C3)OCO4)S(=O)(=O)C5=CC=C(C=
[Synonyms]
Oprea1_055364
Oprea1_465296
ZINC00924010
ASN 04367715

[Structure]
Oprea1_055364,Oprea1_465296,ZINC00924010,ASN 04367715, N-(1,3-benzodio

[ Properties Computed from Structure]
Molecular Weight510.98922 [g/mol]
Molecular FormulaC26H23ClN2O5S
XLogP4.7
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count2
Exact Mass510.10162
MonoIsotopic Mass510.10162
Topological Polar Surface Area84.9
Heavy Atom Count35
Formal Charge0
Complexity913
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: N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[(7,
8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC4=C(C=C3)OCO4)S(=O)(=O)C5=CC=C(C=
C5)Cl)C
InChI: InChI=1/C26H23ClN2O5S/c1-16-3-5-19-12-20(26(30)28-25(19)17(16)2)14-29(35
(31,32)22-8-6-21(27)7-9-22)13-18-4-10-23-24(11-18)34-15-33-23/h3-12H,
13-15H2,1-2H3,(H,28,30)/f/h28H

 
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