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

• ChemBase编号: 631345
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc(n(c1=O)C)C)Cc1ccncc1
• InChI: InChI=1S/C17H21N3O3/c1-13-4-5-15(16(21)19(13)2)17(22)20(10-11-23-3)12-14-6-8-18-9-7-14/h4-9H,10-12H2,1-3H3
• InChIKey: CRIJYJGIYBQZMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.020487862
• LogD (pH = 7.4): 0.12846892
• Log P: 0.13008846
• 摩尔折射率: 89.9502 cm^3
• 极化性: 33.432987 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.37
• LOG S: -1.19
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6