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

• ChemBase编号: 213854
• 分子式: C22H20N2O5
• 平均质量: 392.4046
• 单一同位素质量: 392.13722175
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H20N2O5/c1-12-16(22(28)29-19-9-14(25)8-18(26)21(12)19)10-20(27)23-7-6-13-11-24-17-5-3-2-4-15(13)17/h2-5,8-9,11,24-26H,6-7,10H2,1H3,(H,23,27)
• InChIKey: YRVWJGPYVDDHIR-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-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164269764
• PubChem CID: 6221839

理论计算性质

• Acid pKa: 7.3986845
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.5187154
• LogD (pH = 7.4): 2.2159884
• Log P: 2.5241308
• 摩尔折射率: 107.5889 cm^3
• 极化性: 42.116135 Å^3
• 极化表面积: 111.65 Å^2
• 可自由旋转的化学键: 5
• 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