N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 336954
• Molecular Formular: C32H31N5O5
• Molecular Mass: 565.61904
• Monoisotopic Mass: 565.23251912
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1ccc(n2nccc2)cc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccc(cc1)n1cccn1)Cc1ccc3c(c1)OCO3)c(n2)N(C)C)OC
• InChI: InChI=1S/C32H31N5O5/c1-35(2)31-23(17-25-26(39-3)12-13-28(40-4)30(25)34-31)19-36(18-21-6-11-27-29(16-21)42-20-41-27)32(38)22-7-9-24(10-8-22)37-15-5-14-33-37/h5-17H,18-20H2,1-4H3
• InChIKey: DJXJIMMPVYNGPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-4-(pyrazol-1-yl)benzamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-4-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.946305
• LogD (pH = 7.4): 4.973689
• Log P: 4.97405
• Molar Refractivity: 159.8734 cm^3
• Polarizability: 62.03634 Å^3
• Polar Surface Area: 91.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 5.61
• LOG S: -5.62
• Polar Surface Area: 91.18 Å^2
• Rotatable Bonds: 6