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

• ChemBase编号: 601348
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1c[nH]c2c1cccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C22H26N4O2/c27-20(23-13-12-16-6-2-1-3-7-16)10-11-21-25-26-22(28-21)14-17-15-24-19-9-5-4-8-18(17)19/h4-6,8-9,15,24H,1-3,7,10-14H2,(H,23,27)
• InChIKey: NTESTKYCFBWDQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.234764
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4508317
• LogD (pH = 7.4): 2.4508317
• Log P: 2.4508317
• 摩尔折射率: 110.5586 cm^3
• 极化性: 42.486626 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -5.85
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 8