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

• ChemBase编号: 221277
• 分子式: C22H19N5O3
• 平均质量: 401.41796
• 单一同位素质量: 401.14878949
• SMILES: n1c(c2c[nH]c3c2cccc3)noc1C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1onc(n1)c1c[nH]c3c1cccc3)c[nH]2
• InChI: InChI=1S/C22H19N5O3/c1-29-14-6-7-19-16(10-14)13(11-24-19)8-9-23-21(28)22-26-20(27-30-22)17-12-25-18-5-3-2-4-15(17)18/h2-7,10-12,24-25H,8-9H2,1H3,(H,23,28)
• InChIKey: UCAJAIHOJPAOEJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277187
• PubChem CID: 42648765

理论计算性质

• Acid pKa: 12.186209
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.599078
• LogD (pH = 7.4): 3.5990715
• Log P: 3.599078
• 摩尔折射率: 123.5413 cm^3
• 极化性: 44.777344 Å^3
• 极化表面积: 108.83 Å^2
• 可自由旋转的化学键: 6
• 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