3-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}methyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl acetate

• ChemBase编号: 218140
• 分子式: C26H26N2O6
• 平均质量: 462.49444
• 单一同位素质量: 462.17908656
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)C)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1c(=O)oc3c(c1C)ccc(c3C)OC(=O)C)c[nH]2
• InChI: InChI=1S/C26H26N2O6/c1-14-19-6-8-23(33-16(3)29)15(2)25(19)34-26(31)20(14)12-24(30)27-10-9-17-13-28-22-7-5-18(32-4)11-21(17)22/h5-8,11,13,28H,9-10,12H2,1-4H3,(H,27,30)
• InChIKey: YOMCTQVCDWVAAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}methyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl acetate
• IUPAC传统名: 3-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}methyl)-4,8-dimethyl-2-oxochromen-7-yl acetate

登记号

• PubChem SID: 164274050
• PubChem CID: 16408118

理论计算性质

• Acid pKa: 14.736341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0942724
• LogD (pH = 7.4): 3.0942724
• Log P: 3.0942724
• 摩尔折射率: 126.2639 cm^3
• 极化性: 49.618057 Å^3
• 极化表面积: 106.72 Å^2
• 可自由旋转的化学键: 8
• 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