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

• ChemBase编号: 615175
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1nc(oc1CCC1CCCCC1)CCC(=O)NCCc1cnccc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCC1CCCCC1)NCCc1cccnc1
• InChI: InChI=1S/C20H28N4O2/c25-18(22-14-12-17-7-4-13-21-15-17)9-11-20-24-23-19(26-20)10-8-16-5-2-1-3-6-16/h4,7,13,15-16H,1-3,5-6,8-12,14H2,(H,22,25)
• InChIKey: NGSGKWDGMRAJSG-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-[2-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.807813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8936539
• LogD (pH = 7.4): 1.9832399
• Log P: 1.9845455
• 摩尔折射率: 101.0662 cm^3
• 极化性: 38.478012 Å^3
• 极化表面积: 80.91 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: 1.14
• LOG S: -5.07
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 9