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

• ChemBase编号: 587749
• 分子式: C15H17Cl2N3O3
• 平均质量: 358.21978
• 单一同位素质量: 357.06469678
• SMILES: n1c(onc1CCOC)CN(C(=O)c1cc(c(c(c1)Cl)C)Cl)C
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)c1cc(Cl)c(c(c1)Cl)C)C
• InChI: InChI=1S/C15H17Cl2N3O3/c1-9-11(16)6-10(7-12(9)17)15(21)20(2)8-14-18-13(19-23-14)4-5-22-3/h6-7H,4-5,8H2,1-3H3
• InChIKey: KMKARDPYSKGMEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N,4-dimethylbenzamide
• IUPAC传统名: 3,5-dichloro-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N,4-dimethylbenzamide
• 别名: 3,5-dichloro-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-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): 3.0361032
• LogD (pH = 7.4): 3.0361032
• Log P: 3.0361032
• 摩尔折射率: 89.9135 cm^3
• 极化性: 33.35535 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.69
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6