2-(4-methoxy-2-methylphenyl)-N-methylpyridine-3-carboxamide

• ChemBase编号: 775328
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: c1(c(c2c(cc(cc2)OC)C)nccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1cccnc1c1ccc(cc1C)OC
• InChI: InChI=1S/C15H16N2O2/c1-10-9-11(19-3)6-7-12(10)14-13(15(18)16-2)5-4-8-17-14/h4-9H,1-3H3,(H,16,18)
• InChIKey: BPFUZMUTEBSOEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-2-methylphenyl)-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-(4-methoxy-2-methylphenyl)-N-methylpyridine-3-carboxamide
• 别名: 2-(4-methoxy-2-methylphenyl)-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.583854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.216433
• LogD (pH = 7.4): 2.2186868
• Log P: 2.2187157
• 摩尔折射率: 74.1448 cm^3
• 极化性: 29.346388 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 1.88
• LOG S: -2.67
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3