3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(3-cyclopentylpropyl)propanamide

• ChemBase编号: 598485
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: n1nc(oc1CCC1CCCCC1)CCC(=O)NCCCC1CCCC1
• Canonical SMILES: O=C(CCc1nnc(o1)CCC1CCCCC1)NCCCC1CCCC1
• InChI: InChI=1S/C21H35N3O2/c25-19(22-16-6-11-17-9-4-5-10-17)13-15-21-24-23-20(26-21)14-12-18-7-2-1-3-8-18/h17-18H,1-16H2,(H,22,25)
• InChIKey: KJKPINJJFPKWAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(3-cyclopentylpropyl)propanamide
• IUPAC传统名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(3-cyclopentylpropyl)propanamide
• 别名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(3-cyclopentylpropyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.26504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6699817
• LogD (pH = 7.4): 3.6699817
• Log P: 3.6699817
• 摩尔折射率: 104.2785 cm^3
• 极化性: 40.099365 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -6.17
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 10