N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[methyl(propyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 544310
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(c(=O)[nH]c(cc1)CN(CCC)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCCN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H23N3O4/c1-3-8-22(2)11-14-5-6-15(19(24)21-14)18(23)20-10-13-4-7-16-17(9-13)26-12-25-16/h4-7,9H,3,8,10-12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: RQVLWLYCTXRXHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[methyl(propyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[methyl(propyl)amino]methyl}-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-6-{[methyl(propyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.185743
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6685411
• LogD (pH = 7.4): 0.09629344
• Log P: 0.988153
• Molar Refractivity: 99.5802 cm^3
• Polarizability: 37.635193 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.81
• LOG S: -2.5
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 7