2-(2,3-dihydro-1-benzofuran-6-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 226673
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNC(=O)Cc1cc2OCCc2cc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1ccc3c(c1)OCC3)c[nH]2
• InChI: InChI=1S/C21H22N2O3/c1-25-17-4-5-19-18(12-17)16(13-23-19)6-8-22-21(24)11-14-2-3-15-7-9-26-20(15)10-14/h2-5,10,12-13,23H,6-9,11H2,1H3,(H,22,24)
• InChIKey: XBMBQGHQPXTEKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1-benzofuran-6-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1-benzofuran-6-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164282583
• PubChem CID: 71753831

理论计算性质

• Acid pKa: 15.503521
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8641698
• LogD (pH = 7.4): 2.8641698
• Log P: 2.8641698
• 摩尔折射率: 100.7746 cm^3
• 极化性: 39.771355 Å^3
• 极化表面积: 63.35 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