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

• ChemBase编号: 219056
• 分子式: C21H15NO6
• 平均质量: 377.3469
• 单一同位素质量: 377.08993721
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C21H15NO6/c1-11-15-5-4-14(23)9-18(15)28-21(26)16(11)10-19(24)22-13-3-6-17-12(8-13)2-7-20(25)27-17/h2-9,23H,10H2,1H3,(H,22,24)
• InChIKey: IPGGQCAVNHHTGL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274966
• PubChem CID: 16408980

理论计算性质

• Acid pKa: 7.766515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.541152
• LogD (pH = 7.4): 2.3892841
• Log P: 2.543482
• 摩尔折射率: 102.2029 cm^3
• 极化性: 38.02341 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