N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(dimethylamino)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 725738
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(c(=O)[nH]c(cc1)CN(C)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H19N3O4/c1-20(2)9-12-4-5-13(17(22)19-12)16(21)18-8-11-3-6-14-15(7-11)24-10-23-14/h3-7H,8-10H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: XVJORZHBSNSWQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.175881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0845494
• LogD (pH = 7.4): -0.34618407
• Log P: 0.2324543
• 摩尔折射率: 90.3076 cm^3
• 极化性: 33.96305 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.7
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 5