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

• ChemBase编号: 529433
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H24N4O3/c1-29-20-9-5-2-6-16(20)12-13-24-21(28)10-11-22-26-27-23(30-22)14-17-15-25-19-8-4-3-7-18(17)19/h2-9,15,25H,10-14H2,1H3,(H,24,28)
• InChIKey: UIWJJLMOSUTMNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0560665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.230976
• LogD (pH = 7.4): 2.230976
• Log P: 2.230976
• 摩尔折射率: 115.1164 cm^3
• 极化性: 44.51554 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -5.61
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 8