3-{[4-(2-methoxy-3,5-dimethylphenyl)-1H-1,2,3-triazol-1-yl]methyl}-N,N-dimethylbenzamide

• ChemBase编号: 672060
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nnn(c1)Cc1cc(C(=O)N(C)C)ccc1)c1c(c(cc(c1)C)C)OC
• Canonical SMILES: COc1c(C)cc(cc1c1nnn(c1)Cc1cccc(c1)C(=O)N(C)C)C
• InChI: InChI=1S/C21H24N4O2/c1-14-9-15(2)20(27-5)18(10-14)19-13-25(23-22-19)12-16-7-6-8-17(11-16)21(26)24(3)4/h6-11,13H,12H2,1-5H3
• InChIKey: UGXZPAJHPRXHRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-methoxy-3,5-dimethylphenyl)-1H-1,2,3-triazol-1-yl]methyl}-N,N-dimethylbenzamide
• IUPAC传统名: 3-{[4-(2-methoxy-3,5-dimethylphenyl)-1,2,3-triazol-1-yl]methyl}-N,N-dimethylbenzamide
• 别名: 3-{[4-(2-methoxy-3,5-dimethylphenyl)-1H-1,2,3-triazol-1-yl]methyl}-N,N-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9449418
• LogD (pH = 7.4): 3.9449427
• Log P: 3.9449427
• 摩尔折射率: 118.1126 cm^3
• 极化性: 41.134357 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.52
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5