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

• ChemBase ID: 405627
• Molecular Formular: C27H27N3O6
• Molecular Mass: 489.51978
• Monoisotopic Mass: 489.1899856
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1cocc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccoc1)Cc1ccc3c(c1)OCO3)c(n2)N(C)C)OC
• InChI: InChI=1S/C27H27N3O6/c1-29(2)26-19(12-20-21(32-3)7-8-23(33-4)25(20)28-26)14-30(27(31)18-9-10-34-15-18)13-17-5-6-22-24(11-17)36-16-35-22/h5-12,15H,13-14,16H2,1-4H3
• InChIKey: NZFDRNUMKPRQRZ-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}furan-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}furan-3-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-3-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.000789
• LogD (pH = 7.4): 4.0281167
• Log P: 4.028477
• Molar Refractivity: 134.0251 cm^3
• Polarizability: 51.83669 Å^3
• Polar Surface Area: 86.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.26
• LOG S: -3.83
• Polar Surface Area: 86.5 Å^2
• Rotatable Bonds: 5