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

• ChemBase编号: 620880
• 分子式: C15H18Cl2N4O2
• 平均质量: 357.23502
• 单一同位素质量: 356.0806812
• SMILES: c1(n(cnn1)CCOC)CN(C(=O)c1cc(c(c(c1)Cl)C)Cl)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)c1cc(Cl)c(c(c1)Cl)C)C
• InChI: InChI=1S/C15H18Cl2N4O2/c1-10-12(16)6-11(7-13(10)17)15(22)20(2)8-14-19-18-9-21(14)4-5-23-3/h6-7,9H,4-5,8H2,1-3H3
• InChIKey: YZDSLDIJQMSSQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8880537
• LogD (pH = 7.4): 1.888166
• Log P: 1.8881674
• 摩尔折射率: 92.6314 cm^3
• 极化性: 34.1293 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.36
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6