N-[2-(1H-indol-3-yl)ethyl]-2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamide

• ChemBase编号: 213564
• 分子式: C26H22N2O4
• 平均质量: 426.46388
• 单一同位素质量: 426.15795719
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NCCc1c[nH]c2c1cccc2)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c1c2cccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H22N2O4/c1-16-23(11-10-20-19-7-2-3-8-21(19)26(30)32-25(16)20)31-15-24(29)27-13-12-17-14-28-22-9-5-4-6-18(17)22/h2-11,14,28H,12-13,15H2,1H3,(H,27,29)
• InChIKey: CMKLDPGOELHGTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetamide

登记号

• PubChem SID: 164269474
• PubChem CID: 4868463

理论计算性质

• Acid pKa: 14.90754
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2876906
• LogD (pH = 7.4): 4.2876906
• Log P: 4.2876906
• 摩尔折射率: 121.7011 cm^3
• 极化性: 48.95016 Å^3
• 极化表面积: 80.42 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