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

• ChemBase编号: 691180
• 分子式: C22H27N3O5
• 平均质量: 413.46688
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[methyl(oxan-2-ylmethyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[methyl(oxan-2-ylmethyl)amino]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6-{[methyl(tetrahydro-2H-pyran-2-ylmethyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.170972
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9152927
• LogD (pH = 7.4): 0.7289098
• Log P: 1.095612
• 摩尔折射率: 113.1633 cm^3
• 极化性: 43.137337 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.52
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 7