N-[2-(cyclohex-1-en-1-yl)ethyl]-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 350771
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1c[nH]c2c1cccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C23H28N4O2/c28-21(24-15-14-17-6-2-1-3-7-17)11-13-23-27-26-22(29-23)12-10-18-16-25-20-9-5-4-8-19(18)20/h4-6,8-9,16,25H,1-3,7,10-15H2,(H,24,28)
• InChIKey: OITYNNLQNPQJMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.384964
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8954003
• LogD (pH = 7.4): 2.8954003
• Log P: 2.8954003
• 摩尔折射率: 115.1596 cm^3
• 极化性: 44.25378 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -6.34
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 9