methyl 4-[(5-{[2-(1H-indol-3-yl)ethyl]carbamoyl}-1,2,4-oxadiazol-3-yl)methoxy]benzoate

• ChemBase编号: 222439
• 分子式: C22H20N4O5
• 平均质量: 420.418
• 单一同位素质量: 420.14336976
• SMILES: c1(nc(no1)COc1ccc(C(=O)OC)cc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)OCc1noc(n1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H20N4O5/c1-29-22(28)14-6-8-16(9-7-14)30-13-19-25-21(31-26-19)20(27)23-11-10-15-12-24-18-5-3-2-4-17(15)18/h2-9,12,24H,10-11,13H2,1H3,(H,23,27)
• InChIKey: XWDNVKDYBYGMMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(5-{[2-(1H-indol-3-yl)ethyl]carbamoyl}-1,2,4-oxadiazol-3-yl)methoxy]benzoate
• IUPAC传统名: methyl 4-[(5-{[2-(1H-indol-3-yl)ethyl]carbamoyl}-1,2,4-oxadiazol-3-yl)methoxy]benzoate

登记号

• PubChem SID: 164278349
• PubChem CID: 39378094

理论计算性质

• Acid pKa: 11.743934
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3762321
• LogD (pH = 7.4): 3.3762145
• Log P: 3.3762324
• 摩尔折射率: 113.1923 cm^3
• 极化性: 43.312313 Å^3
• 极化表面积: 119.34 Å^2
• 可自由旋转的化学键: 9
• 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