2-(2,6-dimethylpyridin-4-yl)-6-methoxy-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 489316
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C(=O)(c1c(c2cc(nc(c2)C)C)cccc1OC)N(C(C)C)C(C)C
• Canonical SMILES: COc1cccc(c1C(=O)N(C(C)C)C(C)C)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H28N2O2/c1-13(2)23(14(3)4)21(24)20-18(9-8-10-19(20)25-7)17-11-15(5)22-16(6)12-17/h8-14H,1-7H3
• InChIKey: WTRVNSQUGPYFKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethylpyridin-4-yl)-6-methoxy-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-(2,6-dimethylpyridin-4-yl)-N,N-diisopropyl-6-methoxybenzamide
• 别名: 2-(2,6-dimethylpyridin-4-yl)-N,N-diisopropyl-6-methoxybenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.731246
• LogD (pH = 7.4): 3.3348992
• Log P: 3.3526263
• 摩尔折射率: 101.8901 cm^3
• 极化性: 40.339848 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.51
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5