2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(1H-indol-6-yl)acetamide

• ChemBase编号: 222324
• 分子式: C21H18N2O4
• 平均质量: 362.37862
• 单一同位素质量: 362.12665707
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)Nc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C21H18N2O4/c1-11-15-5-6-18(24)12(2)20(15)27-21(26)16(11)10-19(25)23-14-4-3-13-7-8-22-17(13)9-14/h3-9,22,24H,10H2,1-2H3,(H,23,25)
• InChIKey: PIGZPJJAJABZLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(1H-indol-6-yl)acetamide
• IUPAC传统名: 2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-(1H-indol-6-yl)acetamide

登记号

• PubChem SID: 164278234
• PubChem CID: 39377944

理论计算性质

• Acid pKa: 8.211983
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3447144
• LogD (pH = 7.4): 3.2836568
• Log P: 3.3455515
• 摩尔折射率: 102.84 cm^3
• 极化性: 39.58193 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 3
• 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