2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 217296
• 分子式: C23H22N2O6
• 平均质量: 422.43058
• 单一同位素质量: 422.14778643
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1c(=O)oc3c(c1C)ccc(c3O)O)c[nH]2
• InChI: InChI=1S/C23H22N2O6/c1-12-15-4-6-19(26)21(28)22(15)31-23(29)16(12)10-20(27)24-8-7-13-11-25-18-5-3-14(30-2)9-17(13)18/h3-6,9,11,25-26,28H,7-8,10H2,1-2H3,(H,24,27)
• InChIKey: DGSIOQIBBKJSPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164273206
• PubChem CID: 16407377

理论计算性质

• Acid pKa: 7.9767675
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 3.015023
• LogD (pH = 7.4): 2.9151711
• Log P: 3.0164595
• 摩尔折射率: 114.0521 cm^3
• 极化性: 44.64205 Å^3
• 极化表面积: 120.88 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