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

• ChemBase编号: 847764
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1c[nH]c2c1cccc2)NCC1(O)CCCCC1
• InChI: InChI=1S/C22H28N4O3/c27-19(24-15-22(28)12-4-1-5-13-22)9-11-21-26-25-20(29-21)10-8-16-14-23-18-7-3-2-6-17(16)18/h2-3,6-7,14,23,28H,1,4-5,8-13,15H2,(H,24,27)
• InChIKey: FODYKKIMKXSZSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.334875
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8530188
• LogD (pH = 7.4): 1.8530189
• Log P: 1.8530189
• 摩尔折射率: 111.0827 cm^3
• 极化性: 43.27063 Å^3
• 极化表面积: 104.04 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: 5
• 质子供体: 3
• Log P: 0.99
• LOG S: -5.42
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 8