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

• ChemBase编号: 653456
• 分子式: C16H17Cl2N3O2
• 平均质量: 354.23108
• 单一同位素质量: 353.06978216
• SMILES: n1c(onc1CCN(C(=O)c1cc(c(c(c1)Cl)C)Cl)C)C1CC1
• Canonical SMILES: CN(C(=O)c1cc(Cl)c(c(c1)Cl)C)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C16H17Cl2N3O2/c1-9-12(17)7-11(8-13(9)18)16(22)21(2)6-5-14-19-15(23-20-14)10-3-4-10/h7-8,10H,3-6H2,1-2H3
• InChIKey: HNSYKIDRZONJEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.98087
• LogD (pH = 7.4): 3.9808702
• Log P: 3.9808702
• 摩尔折射率: 90.8593 cm^3
• 极化性: 33.72604 Å^3
• 极化表面积: 59.23 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: 2.34
• LOG S: -3.78
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5