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

• ChemBase编号: 321973
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCc1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1c[nH]c2c1cccc2)NCc1ccccc1
• InChI: InChI=1S/C22H22N4O2/c27-20(24-14-16-6-2-1-3-7-16)11-13-22-26-25-21(28-22)12-10-17-15-23-19-9-5-4-8-18(17)19/h1-9,15,23H,10-14H2,(H,24,27)
• InChIKey: UXWAHGQNRFUBLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.050548
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5445547
• LogD (pH = 7.4): 2.5445547
• Log P: 2.5445547
• 摩尔折射率: 108.4992 cm^3
• 极化性: 41.9265 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: 1.32
• LOG S: -5.56
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 8