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

• ChemBase编号: 833537
• 分子式: C15H15Cl2N3O2
• 平均质量: 340.2045
• 单一同位素质量: 339.0541321
• SMILES: n1c(noc1CN(C(=O)c1cc(c(c(c1)Cl)C)Cl)C)C1CC1
• Canonical SMILES: CN(C(=O)c1cc(Cl)c(c(c1)Cl)C)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C15H15Cl2N3O2/c1-8-11(16)5-10(6-12(8)17)15(21)20(2)7-13-18-14(19-22-13)9-3-4-9/h5-6,9H,3-4,7H2,1-2H3
• InChIKey: UXWUFPIEWPGCJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,4-dimethylbenzamide
• IUPAC传统名: 3,5-dichloro-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,4-dimethylbenzamide
• 别名: 3,5-dichloro-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-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): 3.7900898
• LogD (pH = 7.4): 3.7900898
• Log P: 3.7900898
• 摩尔折射率: 86.1599 cm^3
• 极化性: 31.9007 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: 2.17
• LOG S: -3.53
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4