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

• ChemBase编号: 218128
• 分子式: C22H17NO6
• 平均质量: 391.37348
• 单一同位素质量: 391.10558727
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C22H17NO6/c1-12-16-6-5-15(27-2)10-19(16)29-22(26)17(12)11-20(24)23-14-4-7-18-13(9-14)3-8-21(25)28-18/h3-10H,11H2,1-2H3,(H,23,24)
• InChIKey: RNPSRROQUXJIPD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274038
• PubChem CID: 16408106

理论计算性质

• Acid pKa: 10.958913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6893744
• LogD (pH = 7.4): 2.6892562
• Log P: 2.689376
• 摩尔折射率: 106.6852 cm^3
• 极化性: 39.92805 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 4
• 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