2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-oxo-2H-chromen-6-yl)acetamide

• ChemBase编号: 218115
• 分子式: C21H14ClNO6
• 平均质量: 411.79196
• 单一同位素质量: 411.05096485
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C21H14ClNO6/c1-10-13-7-15(22)16(24)9-18(13)29-21(27)14(10)8-19(25)23-12-3-4-17-11(6-12)2-5-20(26)28-17/h2-7,9,24H,8H2,1H3,(H,23,25)
• InChIKey: FSDNTBYEMLBSSP-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-oxo-2H-chromen-6-yl)acetamide
• IUPAC传统名: 2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-oxochromen-6-yl)acetamide

登记号

• PubChem SID: 164274025
• PubChem CID: 16408093

理论计算性质

• Acid pKa: 6.2130795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0712945
• LogD (pH = 7.4): 1.9804901
• Log P: 3.1475267
• 摩尔折射率: 107.0077 cm^3
• 极化性: 39.953293 Å^3
• 极化表面积: 101.93 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