1-(4-chlorophenyl)-N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]cyclobutane-1-carboxamide

• ChemBase编号: 655239
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: n1c(onc1CCNC(=O)C1(c2ccc(cc2)Cl)CCC1)C1CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H22ClN3O2/c20-15-7-5-14(6-8-15)19(10-2-11-19)18(24)21-12-9-16-22-17(25-23-16)13-3-1-4-13/h5-8,13H,1-4,9-12H2,(H,21,24)
• InChIKey: LQLPBQKMTQILJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.380034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.254396
• LogD (pH = 7.4): 4.254396
• Log P: 4.254396
• 摩尔折射率: 96.6433 cm^3
• 极化性: 36.85286 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.29
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6