N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-5-methylthiophene-2-carboxamide

• ChemBase ID: 431783
• Molecular Formular: C26H24ClN3O3S
• Molecular Mass: 494.00506
• Monoisotopic Mass: 493.12269032
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N(C)C)CN(C(=O)c1sc(cc1)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc(s1)C(=O)N(Cc1cc2ccc(cc2nc1N(C)C)Cl)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H24ClN3O3S/c1-16-4-9-24(34-16)26(31)30(13-17-5-8-22-23(10-17)33-15-32-22)14-19-11-18-6-7-20(27)12-21(18)28-25(19)29(2)3/h4-12H,13-15H2,1-3H3
• InChIKey: AJGDQKKIIWFMKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-5-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-5-methylthiophene-2-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)-3-quinolinyl]methyl}-5-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.3049326
• LogD (pH = 7.4): 6.365529
• Log P: 6.3663607
• Molar Refractivity: 135.3363 cm^3
• Polarizability: 52.21528 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.55
• LOG S: -6.4
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5