N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamide

• ChemBase编号: 216159
• 分子式: C27H24N2O5
• 平均质量: 456.48986
• 单一同位素质量: 456.16852188
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)cccc3
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)COc1ccc3c(c1C)oc(=O)c1c3cccc1)c[nH]2
• InChI: InChI=1S/C27H24N2O5/c1-16-24(10-8-20-19-5-3-4-6-21(19)27(31)34-26(16)20)33-15-25(30)28-12-11-17-14-29-23-9-7-18(32-2)13-22(17)23/h3-10,13-14,29H,11-12,15H2,1-2H3,(H,28,30)
• InChIKey: SMSBVMLJTGGNJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetamide

登记号

• PubChem SID: 164272069
• PubChem CID: 16406603

理论计算性质

• Acid pKa: 14.807582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.130019
• LogD (pH = 7.4): 4.130019
• Log P: 4.130019
• 摩尔折射率: 128.1643 cm^3
• 极化性: 51.447014 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