2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]-N-(2-oxo-2H-chromen-6-yl)acetamide

• ChemBase编号: 218750
• 分子式: C24H21NO6
• 平均质量: 419.42664
• 单一同位素质量: 419.1368874
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C24H21NO6/c1-3-4-15-12-23(28)31-24-14(2)19(9-7-18(15)24)29-13-21(26)25-17-6-8-20-16(11-17)5-10-22(27)30-20/h5-12H,3-4,13H2,1-2H3,(H,25,26)
• InChIKey: IEFKQCZLJSHWRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]-N-(2-oxo-2H-chromen-6-yl)acetamide
• IUPAC传统名: 2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]-N-(2-oxochromen-6-yl)acetamide

登记号

• PubChem SID: 164274660
• PubChem CID: 16408699

理论计算性质

• Acid pKa: 12.62453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0500407
• LogD (pH = 7.4): 4.0500383
• Log P: 4.0500407
• 摩尔折射率: 116.3895 cm^3
• 极化性: 43.52659 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 6
• 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