2-(2-ethylphenyl)-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 634068
• 分子式: C16H18N2O
• 平均质量: 254.32692
• 单一同位素质量: 254.14191321
• SMILES: c1(C(=O)N(C)C)c(c2c(CC)cccc2)nccc1
• Canonical SMILES: CCc1ccccc1c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C16H18N2O/c1-4-12-8-5-6-9-13(12)15-14(10-7-11-17-15)16(19)18(2)3/h5-11H,4H2,1-3H3
• InChIKey: XFYZRRYETUTMGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethylphenyl)-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-(2-ethylphenyl)-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-(2-ethylphenyl)-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0429308
• LogD (pH = 7.4): 3.04461
• Log P: 3.0446315
• 摩尔折射率: 77.1793 cm^3
• 极化性: 30.550726 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.64
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3