2-ethoxy-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyridine-3-carboxamide

• ChemBase编号: 348882
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(c1c(nccc1)OCC)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CCOc1ncccc1C(=O)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C18H23N3O2/c1-5-23-17-16(7-6-9-20-17)18(22)21(4)14(3)12-15-11-13(2)8-10-19-15/h6-11,14H,5,12H2,1-4H3
• InChIKey: SBZLQVZBUBCJKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4051228
• LogD (pH = 7.4): 2.5992427
• Log P: 2.6024418
• 摩尔折射率: 90.3911 cm^3
• 极化性: 34.451347 Å^3
• 极化表面积: 55.32 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: 2.22
• LOG S: -2.08
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6