6-(4-methoxy-3,5-dimethylphenyl)-N-methylpyridine-2-carboxamide

• ChemBase编号: 379368
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: n1c(c2cc(c(c(c2)C)OC)C)cccc1C(=O)NC
• Canonical SMILES: CNC(=O)c1cccc(n1)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C16H18N2O2/c1-10-8-12(9-11(2)15(10)20-4)13-6-5-7-14(18-13)16(19)17-3/h5-9H,1-4H3,(H,17,19)
• InChIKey: POPSJONDHJXOKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxy-3,5-dimethylphenyl)-N-methylpyridine-2-carboxamide
• IUPAC传统名: 6-(4-methoxy-3,5-dimethylphenyl)-N-methylpyridine-2-carboxamide
• 别名: 6-(4-methoxy-3,5-dimethylphenyl)-N-methylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.793968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.117982
• LogD (pH = 7.4): 3.1179872
• Log P: 3.1179874
• 摩尔折射率: 78.814 cm^3
• 极化性: 31.115667 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: 2.42
• LOG S: -3.24
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3