6-ethyl-N-(2-methoxyethyl)-2-oxo-N-(pyridin-3-ylmethyl)-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 783246
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)N(Cc2cnccc2)CCOC)cc(=O)[nH]c(c1)CC
• Canonical SMILES: COCCN(C(=O)c1cc(CC)[nH]c(=O)c1)Cc1cccnc1
• InChI: InChI=1S/C17H21N3O3/c1-3-15-9-14(10-16(21)19-15)17(22)20(7-8-23-2)12-13-5-4-6-18-11-13/h4-6,9-11H,3,7-8,12H2,1-2H3,(H,19,21)
• InChIKey: IBLOJFUFLGBTCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-(2-methoxyethyl)-2-oxo-N-(pyridin-3-ylmethyl)-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-(2-methoxyethyl)-6-oxo-N-(pyridin-3-ylmethyl)-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-N-(2-methoxyethyl)-2-oxo-N-(pyridin-3-ylmethyl)-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.937911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20448111
• LogD (pH = 7.4): 0.27562463
• Log P: 0.2767456
• 摩尔折射率: 89.5024 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: -0.23
• LOG S: -1.31
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7