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

• ChemBase编号: 520925
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: n1nc(oc1CCC1CCCCC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCc1nnc(o1)CCC1CCCCC1
• InChI: InChI=1S/C20H34N4O2/c1-2-24-14-6-9-17(24)15-21-18(25)11-13-20-23-22-19(26-20)12-10-16-7-4-3-5-8-16/h16-17H,2-15H2,1H3,(H,21,25)
• InChIKey: JFDUVDSNDLGKDD-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-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.163977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0835234
• LogD (pH = 7.4): 0.5764016
• Log P: 2.0301006
• 摩尔折射率: 103.8344 cm^3
• 极化性: 39.78855 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.91
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8