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

• ChemBase编号: 790589
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(c(=O)[nH]c(cc1)CN(C(CC)C)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCC(N(Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C20H25N3O4/c1-4-13(2)23(3)11-15-6-7-16(20(25)22-15)19(24)21-10-14-5-8-17-18(9-14)27-12-26-17/h5-9,13H,4,10-12H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: BFVBRKIEYOVSTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.199185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.467278
• LogD (pH = 7.4): 0.2482676
• Log P: 1.3292401
• 摩尔折射率: 103.999 cm^3
• 极化性: 39.47259 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.9
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 7