2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 211537
• 分子式: C22H19ClN2O4
• 平均质量: 410.85026
• 单一同位素质量: 410.10333478
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H19ClN2O4/c1-12-15-8-17(23)19(26)10-20(15)29-22(28)16(12)9-21(27)24-7-6-13-11-25-18-5-3-2-4-14(13)18/h2-5,8,10-11,25-26H,6-7,9H2,1H3,(H,24,27)
• InChIKey: HKBBCTFGRGLIEL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267447
• PubChem CID: 6217196

理论计算性质

• Acid pKa: 6.2130995
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3555121
• LogD (pH = 7.4): 2.2648325
• Log P: 3.4317408
• 摩尔折射率: 110.4128 cm^3
• 极化性: 43.3929 Å^3
• 极化表面积: 91.42 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