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

• ChemBase编号: 721134
• 分子式: C14H15Cl2N3O2
• 平均质量: 328.1938
• 单一同位素质量: 327.0541321
• SMILES: n1c(noc1CC)CN(C(=O)c1cc(c(c(c1)Cl)C)Cl)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)c1cc(Cl)c(c(c1)Cl)C)C
• InChI: InChI=1S/C14H15Cl2N3O2/c1-4-13-17-12(18-21-13)7-19(3)14(20)9-5-10(15)8(2)11(16)6-9/h5-6H,4,7H2,1-3H3
• InChIKey: PMQGBYDVQKQKAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N,4-dimethylbenzamide
• IUPAC传统名: 3,5-dichloro-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N,4-dimethylbenzamide
• 别名: 3,5-dichloro-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N,4-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7238626
• LogD (pH = 7.4): 3.7238626
• Log P: 3.7238626
• 摩尔折射率: 83.3876 cm^3
• 极化性: 30.785273 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.92
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4