2-[4-(1-methoxyethyl)phenyl]-5,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 535872
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: c1(c(nc(c(c1)C)C)c1ccc(cc1)C(OC)C)C(=O)N
• Canonical SMILES: COC(c1ccc(cc1)c1nc(C)c(cc1C(=O)N)C)C
• InChI: InChI=1S/C17H20N2O2/c1-10-9-15(17(18)20)16(19-11(10)2)14-7-5-13(6-8-14)12(3)21-4/h5-9,12H,1-4H3,(H2,18,20)
• InChIKey: JKGFLEKDAGRGRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-methoxyethyl)phenyl]-5,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-[4-(1-methoxyethyl)phenyl]-5,6-dimethylpyridine-3-carboxamide
• 别名: 2-[4-(1-methoxyethyl)phenyl]-5,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.537642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.537304
• LogD (pH = 7.4): 2.575917
• Log P: 2.5764327
• 摩尔折射率: 83.3623 cm^3
• 极化性: 32.969013 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: 2.5
• LOG S: -3.41
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 4