N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-[(2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 218265
• 分子式: C22H20N2O5
• 平均质量: 392.4046
• 单一同位素质量: 392.13722175
• SMILES: [nH]1c2c(c(c1)CCNC(=O)COc1cc3oc(=O)ccc3cc1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C22H20N2O5/c1-27-16-5-6-18-15(12-24-19(18)10-16)8-9-23-21(25)13-28-17-4-2-14-3-7-22(26)29-20(14)11-17/h2-7,10-12,24H,8-9,13H2,1H3,(H,23,25)
• InChIKey: IVGANHUOMMQADF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-[(2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-[(2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164274175
• PubChem CID: 16408240

理论计算性质

• Acid pKa: 14.749888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.47463
• LogD (pH = 7.4): 2.47463
• Log P: 2.47463
• 摩尔折射率: 107.7326 cm^3
• 极化性: 42.256886 Å^3
• 极化表面积: 89.65 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