2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 218723
• 分子式: C23H22N2O6
• 平均质量: 422.43058
• 单一同位素质量: 422.14778643
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCCc1c2c([nH]c1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O
• InChI: InChI=1S/C23H22N2O6/c1-12-17(23(29)31-20-8-14(26)7-19(27)22(12)20)10-21(28)24-6-5-13-11-25-18-9-15(30-2)3-4-16(13)18/h3-4,7-9,11,25-27H,5-6,10H2,1-2H3,(H,24,28)
• InChIKey: XKRWKVQTIIULDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164274633
• PubChem CID: 16408674

理论计算性质

• Acid pKa: 7.3986845
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.3610442
• LogD (pH = 7.4): 2.0583172
• Log P: 2.3664594
• 摩尔折射率: 114.0521 cm^3
• 极化性: 44.64007 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