N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-[(phenylcarbamoyl)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 222476
• 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)Nc1ccccc1)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1onc(n1)CC(=O)Nc1ccccc1)c[nH]2
• InChI: InChI=1S/C22H21N5O4/c1-30-16-7-8-18-17(11-16)14(13-24-18)9-10-23-21(29)22-26-19(27-31-22)12-20(28)25-15-5-3-2-4-6-15/h2-8,11,13,24H,9-10,12H2,1H3,(H,23,29)(H,25,28)
• InChIKey: VPJXDUHQHILDOS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278386
• PubChem CID: 39378135

理论计算性质

• Acid pKa: 11.763451
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.9591546
• LogD (pH = 7.4): 2.9591374
• Log P: 2.9591546
• 摩尔折射率: 116.2895 cm^3
• 极化性: 43.764732 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