N-benzyl-3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

• ChemBase编号: 834395
• 分子式: C23H24ClN3O2
• 平均质量: 409.90856
• 单一同位素质量: 409.1557047
• SMILES: c1(nnc(o1)CCC(=O)N(Cc1ccccc1)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)c1nnc(o1)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H24ClN3O2/c1-27(16-17-6-3-2-4-7-17)21(28)13-12-20-25-26-22(29-20)23(14-5-15-23)18-8-10-19(24)11-9-18/h2-4,6-11H,5,12-16H2,1H3
• InChIKey: UQIAWHCUPIZHJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• IUPAC传统名: N-benzyl-3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• 别名: N-benzyl-3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9087882
• LogD (pH = 7.4): 3.9087882
• Log P: 3.9087882
• 摩尔折射率: 124.8819 cm^3
• 极化性: 43.45723 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -6.35
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7