2-[3-(1-methoxyethyl)phenyl]-4,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 342565
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: c1(c(nc(cc1C)C)c1cc(C(OC)C)ccc1)C(=O)N
• Canonical SMILES: COC(c1cccc(c1)c1nc(C)cc(c1C(=O)N)C)C
• InChI: InChI=1S/C17H20N2O2/c1-10-8-11(2)19-16(15(10)17(18)20)14-7-5-6-13(9-14)12(3)21-4/h5-9,12H,1-4H3,(H2,18,20)
• InChIKey: XPSVTDPBOFRGAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-methoxyethyl)phenyl]-4,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-[3-(1-methoxyethyl)phenyl]-4,6-dimethylpyridine-3-carboxamide
• 别名: 2-[3-(1-methoxyethyl)phenyl]-4,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.799812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.428934
• LogD (pH = 7.4): 2.5742164
• Log P: 2.5764327
• 摩尔折射率: 83.3623 cm^3
• 极化性: 32.96973 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.13
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 4