2-(2,3-dihydro-1-benzofuran-7-yl)-5,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 556620
• 分子式: C16H16N2O2
• 平均质量: 268.31044
• 单一同位素质量: 268.12117776
• SMILES: c1(c(cc(c(n1)C)C)C(=O)N)c1c2OCCc2ccc1
• Canonical SMILES: NC(=O)c1cc(C)c(nc1c1cccc2c1OCC2)C
• InChI: InChI=1S/C16H16N2O2/c1-9-8-13(16(17)19)14(18-10(9)2)12-5-3-4-11-6-7-20-15(11)12/h3-5,8H,6-7H2,1-2H3,(H2,17,19)
• InChIKey: NQQNOGQRURVXRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1-benzofuran-7-yl)-5,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-(2,3-dihydro-1-benzofuran-7-yl)-5,6-dimethylpyridine-3-carboxamide
• 别名: 2-(2,3-dihydro-1-benzofuran-7-yl)-5,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.434914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1586978
• LogD (pH = 7.4): 2.1662016
• Log P: 2.1662982
• 摩尔折射率: 77.1492 cm^3
• 极化性: 30.303223 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.94
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 2