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

• ChemBase编号: 539560
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: n1nc(oc1CCC(=O)NCCc1c[nH]c2c1cccc2)CCCCc1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCCCc1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H28N4O2/c30-23(26-17-16-20-18-27-22-12-6-5-11-21(20)22)14-15-25-29-28-24(31-25)13-7-4-10-19-8-2-1-3-9-19/h1-3,5-6,8-9,11-12,18,27H,4,7,10,13-17H2,(H,26,30)
• InChIKey: RRWVDOMQHQCIIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2691
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7223532
• LogD (pH = 7.4): 3.7223532
• Log P: 3.7223532
• 摩尔折射率: 122.4562 cm^3
• 极化性: 47.462196 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -6.88
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 11