2-(4-methoxy-3-methylphenyl)-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 737827
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: c1(C(=O)N(C)C)c(c2cc(c(cc2)OC)C)nccc1
• Canonical SMILES: COc1ccc(cc1C)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C16H18N2O2/c1-11-10-12(7-8-14(11)20-4)15-13(6-5-9-17-15)16(19)18(2)3/h5-10H,1-4H3
• InChIKey: CIKICGUVAVXNIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3-methylphenyl)-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-(4-methoxy-3-methylphenyl)-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-(4-methoxy-3-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): 2.4386036
• LogD (pH = 7.4): 2.4423437
• Log P: 2.4423916
• 摩尔折射率: 79.0415 cm^3
• 极化性: 31.192226 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: 1.15
• LOG S: -2.15
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3