2-ethoxy-N-methyl-N-[1-(pyridin-4-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 784142
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: C(=O)(c1c(nccc1)OCC)N(C(c1ccncc1)C)C
• Canonical SMILES: CCOc1ncccc1C(=O)N(C(c1ccncc1)C)C
• InChI: InChI=1S/C16H19N3O2/c1-4-21-15-14(6-5-9-18-15)16(20)19(3)12(2)13-7-10-17-11-8-13/h5-12H,4H2,1-3H3
• InChIKey: MZALRKZGYFHKLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-N-methyl-N-[1-(pyridin-4-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 2-ethoxy-N-methyl-N-[1-(pyridin-4-yl)ethyl]pyridine-3-carboxamide
• 别名: 2-ethoxy-N-methyl-N-(1-pyridin-4-ylethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.662259
• LogD (pH = 7.4): 1.7689393
• Log P: 1.7705357
• 摩尔折射率: 81.1727 cm^3
• 极化性: 30.845278 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.17
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5