2-(2-butoxy-5-methylphenyl)-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 729075
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c(c2c(ccc(c2)C)OCCCC)nccc1)C(=O)N(C)C
• Canonical SMILES: CCCCOc1ccc(cc1c1ncccc1C(=O)N(C)C)C
• InChI: InChI=1S/C19H24N2O2/c1-5-6-12-23-17-10-9-14(2)13-16(17)18-15(8-7-11-20-18)19(22)21(3)4/h7-11,13H,5-6,12H2,1-4H3
• InChIKey: PMWGNNXCSWRCIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-butoxy-5-methylphenyl)-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-(2-butoxy-5-methylphenyl)-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-(2-butoxy-5-methylphenyl)-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.765738
• LogD (pH = 7.4): 3.7662838
• Log P: 3.7662907
• 摩尔折射率: 92.9151 cm^3
• 极化性: 36.733456 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.69
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6