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

• ChemBase编号: 420756
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)N[C@H]1[C@H](c2ccccc2)CCCC1
• Canonical SMILES: O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H30N4O2/c32-25(29-24-13-7-5-10-21(24)19-8-2-1-3-9-19)15-17-27-31-30-26(33-27)16-14-20-18-28-23-12-6-4-11-22(20)23/h1-4,6,8-9,11-12,18,21,24,28H,5,7,10,13-17H2,(H,29,32)/t21-,24+/m0/s1
• InChIKey: XXNWHYRBCQBGOU-XUZZJYLKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.298431
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.118129
• LogD (pH = 7.4): 4.118129
• Log P: 4.118129
• 摩尔折射率: 129.4674 cm^3
• 极化性: 50.41524 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: 2.89
• LOG S: -7.37
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 8