6-(4-methoxy-2-methylphenyl)-N-methylpyridine-2-carboxamide

• ChemBase编号: 624378
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: n1c(c2c(cc(cc2)OC)C)cccc1C(=O)NC
• Canonical SMILES: COc1ccc(c(c1)C)c1cccc(n1)C(=O)NC
• InChI: InChI=1S/C15H16N2O2/c1-10-9-11(19-3)7-8-12(10)13-5-4-6-14(17-13)15(18)16-2/h4-9H,1-3H3,(H,16,18)
• InChIKey: ZIBAFOFVANWIMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxy-2-methylphenyl)-N-methylpyridine-2-carboxamide
• IUPAC传统名: 6-(4-methoxy-2-methylphenyl)-N-methylpyridine-2-carboxamide
• 别名: 6-(4-methoxy-2-methylphenyl)-N-methylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.79426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6045628
• LogD (pH = 7.4): 2.6045659
• Log P: 2.6045659
• 摩尔折射率: 73.7728 cm^3
• 极化性: 29.347965 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: 1.96
• LOG S: -2.74
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3