N-butyl-5-methoxy-4-oxo-N-(pyridin-3-ylmethyl)-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 751489
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N(Cc1cnccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1[nH]cc(c(=O)c1)OC)Cc1cccnc1
• InChI: InChI=1S/C17H21N3O3/c1-3-4-8-20(12-13-6-5-7-18-10-13)17(22)14-9-15(21)16(23-2)11-19-14/h5-7,9-11H,3-4,8,12H2,1-2H3,(H,19,21)
• InChIKey: FKJAXTGCSGRPRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-5-methoxy-4-oxo-N-(pyridin-3-ylmethyl)-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-butyl-5-methoxy-4-oxo-N-(pyridin-3-ylmethyl)-1H-pyridine-2-carboxamide
• 别名: N-butyl-5-methoxy-4-oxo-N-(pyridin-3-ylmethyl)-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.24019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1661515
• LogD (pH = 7.4): 1.23155
• Log P: 1.2384905
• 摩尔折射率: 89.5852 cm^3
• 极化性: 33.433243 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -1.39
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7