2-(2-ethoxynaphthalen-1-yl)-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 791721
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: c1(c(c2c3c(ccc2OCC)cccc3)nccc1)C(=O)N(C)C
• Canonical SMILES: CCOc1ccc2c(c1c1ncccc1C(=O)N(C)C)cccc2
• InChI: InChI=1S/C20H20N2O2/c1-4-24-17-12-11-14-8-5-6-9-15(14)18(17)19-16(10-7-13-21-19)20(23)22(2)3/h5-13H,4H2,1-3H3
• InChIKey: ACMKREBVTBJNJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethoxynaphthalen-1-yl)-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-(2-ethoxynaphthalen-1-yl)-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-(2-ethoxy-1-naphthyl)-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2748842
• LogD (pH = 7.4): 3.2752502
• Log P: 3.275255
• 摩尔折射率: 95.1991 cm^3
• 极化性: 38.855007 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.5
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4