N-[2-(1H-indol-3-yl)ethyl]-3-{[(2-methoxyphenyl)carbamoyl]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 223185
• 分子式: C22H21N5O4
• 平均质量: 419.43324
• 单一同位素质量: 419.15935418
• SMILES: c1(nc(no1)CC(=O)Nc1c(OC)cccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccccc1NC(=O)Cc1noc(n1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N5O4/c1-30-18-9-5-4-8-17(18)25-20(28)12-19-26-22(31-27-19)21(29)23-11-10-14-13-24-16-7-3-2-6-15(14)16/h2-9,13,24H,10-12H2,1H3,(H,23,29)(H,25,28)
• InChIKey: WNRVTAZGXCIPEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-3-{[(2-methoxyphenyl)carbamoyl]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-3-{[(2-methoxyphenyl)carbamoyl]methyl}-1,2,4-oxadiazole-5-carboxamide

登记号

• PubChem SID: 164279095
• PubChem CID: 49652043

理论计算性质

• Acid pKa: 11.641488
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.9591544
• LogD (pH = 7.4): 2.9591317
• Log P: 2.9591546
• 摩尔折射率: 116.2895 cm^3
• 极化性: 43.766407 Å^3
• 极化表面积: 122.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds