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

• ChemBase ID: 521034
• Molecular Formular: C27H31N3O6
• Molecular Mass: 493.55154
• Monoisotopic Mass: 493.22128573
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1cc2c(OCO2)cc1)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccc3c(c1)OCO3)CC1CCCO1)c(n2)N(C)C)OC
• InChI: InChI=1S/C27H31N3O6/c1-29(2)26-18(12-20-21(32-3)9-10-23(33-4)25(20)28-26)14-30(15-19-6-5-11-34-19)27(31)17-7-8-22-24(13-17)36-16-35-22/h7-10,12-13,19H,5-6,11,14-16H2,1-4H3
• InChIKey: TVSVQSWPXPFSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.5546548
• LogD (pH = 7.4): 3.5819871
• Log P: 3.5823474
• Molar Refractivity: 135.1538 cm^3
• Polarizability: 52.706043 Å^3
• Polar Surface Area: 82.59 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: 4.89
• LOG S: -4.29
• Polar Surface Area: 82.59 Å^2
• Rotatable Bonds: 5