2-(1H-indol-4-yloxy)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 221189
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNC(=O)COc1c2c([nH]cc2)ccc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)COc1cccc3c1cc[nH]3)c[nH]2
• InChI: InChI=1S/C21H21N3O3/c1-26-15-5-6-19-17(11-15)14(12-24-19)7-9-23-21(25)13-27-20-4-2-3-18-16(20)8-10-22-18/h2-6,8,10-12,22,24H,7,9,13H2,1H3,(H,23,25)
• InChIKey: IALPOJHRIVPWSX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277099
• PubChem CID: 42507318

理论计算性质

• Acid pKa: 15.210357
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7632782
• LogD (pH = 7.4): 2.7632782
• Log P: 2.7632782
• 摩尔折射率: 103.3285 cm^3
• 极化性: 42.126835 Å^3
• 极化表面积: 79.14 Å^2
• 可自由旋转的化学键: 7
• 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