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

• ChemBase编号: 224074
• 分子式: C22H21N5O5
• 平均质量: 435.43264
• 单一同位素质量: 435.1542688
• SMILES: c1(nc(no1)COc1c(C(=O)N)cccc1)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1onc(n1)COc1ccccc1C(=O)N)c[nH]2
• InChI: InChI=1S/C22H21N5O5/c1-30-14-6-7-17-16(10-14)13(11-25-17)8-9-24-21(29)22-26-19(27-32-22)12-31-18-5-3-2-4-15(18)20(23)28/h2-7,10-11,25H,8-9,12H2,1H3,(H2,23,28)(H,24,29)
• InChIKey: QGXRBRSBMWWAQR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279984
• PubChem CID: 49652711

理论计算性质

• Acid pKa: 11.73874
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9023514
• LogD (pH = 7.4): 1.9023335
• Log P: 1.9023516
• 摩尔折射率: 116.7086 cm^3
• 极化性: 44.262867 Å^3
• 极化表面积: 145.36 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