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

• ChemBase编号: 549260
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: c1(nnc(o1)CCC(=O)NC1CCCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(NC1CCCC1)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H24ClN3O2/c21-15-8-6-14(7-9-15)20(12-3-13-20)19-24-23-18(26-19)11-10-17(25)22-16-4-1-2-5-16/h6-9,16H,1-5,10-13H2,(H,22,25)
• InChIKey: QWVBONSAZJDZHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.972201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3153408
• LogD (pH = 7.4): 3.315341
• Log P: 3.315341
• 摩尔折射率: 111.7858 cm^3
• 极化性: 38.684544 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: 2.34
• LOG S: -6.38
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6