4-(4-chlorophenyl)-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbutanamide

• ChemBase编号: 585021
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: n1c(noc1C1CCC1)CN(C(=O)CCCc1ccc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C18H22ClN3O2/c1-22(12-16-20-18(24-21-16)14-5-3-6-14)17(23)7-2-4-13-8-10-15(19)11-9-13/h8-11,14H,2-7,12H2,1H3
• InChIKey: CEJDGNBYXWBJEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0633
• LogD (pH = 7.4): 4.0633
• Log P: 4.0633
• 摩尔折射率: 94.1683 cm^3
• 极化性: 35.738346 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: 3.1
• LOG S: -4.38
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7