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

• ChemBase编号: 376542
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)N(Cc2ncccc2)CCOC)cc(=O)n(cc1)CC
• Canonical SMILES: COCCN(C(=O)c1ccn(c(=O)c1)CC)Cc1ccccn1
• InChI: InChI=1S/C17H21N3O3/c1-3-19-9-7-14(12-16(19)21)17(22)20(10-11-23-2)13-15-6-4-5-8-18-15/h4-9,12H,3,10-11,13H2,1-2H3
• InChIKey: GUQXZLASAXKVLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19643362
• LogD (pH = 7.4): 0.21387902
• Log P: 0.21410638
• 摩尔折射率: 88.2824 cm^3
• 极化性: 33.43408 Å^3
• 极化表面积: 62.74 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: 0
• Log P: -0.47
• LOG S: -1.11
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7