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

• ChemBase ID: 691180
• Molecular Formular: C22H27N3O5
• Molecular Mass: 413.46688
• Monoisotopic Mass: 413.19507098
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC1OCCCC1)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2)CC1CCCCO1
• InChI: InChI=1S/C22H27N3O5/c1-25(13-17-4-2-3-9-28-17)12-16-6-7-18(22(27)24-16)21(26)23-11-15-5-8-19-20(10-15)30-14-29-19/h5-8,10,17H,2-4,9,11-14H2,1H3,(H,23,26)(H,24,27)
• InChIKey: IKVIGOAMNSLMJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.170972
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9152927
• LogD (pH = 7.4): 0.7289098
• Log P: 1.095612
• Molar Refractivity: 113.1633 cm^3
• Polarizability: 43.137337 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.36
• LOG S: -2.52
• Polar Surface Area: 92.89 Å^2
• Rotatable Bonds: 7