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

• ChemBase编号: 220582
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: c1(nc(no1)Cc1c[nH]c2c1cccc2)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1onc(n1)Cc1c[nH]c2c1cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H19N5O2/c28-21(23-10-9-14-12-24-18-7-3-1-5-16(14)18)22-26-20(27-29-22)11-15-13-25-19-8-4-2-6-17(15)19/h1-8,12-13,24-25H,9-11H2,(H,23,28)
• InChIKey: LQQRTHQQIKPCMB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276492
• PubChem CID: 42506581

理论计算性质

• Acid pKa: 11.819871
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.7579396
• LogD (pH = 7.4): 3.7579248
• Log P: 3.7579398
• 摩尔折射率: 111.0133 cm^3
• 极化性: 43.327065 Å^3
• 极化表面积: 99.6 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