ethyl 3-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]benzoate

• ChemBase编号: 197760
• 分子式: C24H23NO6
• 平均质量: 421.44252
• 单一同位素质量: 421.15253746
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)Nc1cc(C(=O)OCC)ccc1)C
• Canonical SMILES: CCOC(=O)c1cccc(c1)NC(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C24H23NO6/c1-3-29-23(27)15-6-4-7-16(12-15)25-21(26)13-30-19-10-14(2)11-20-22(19)17-8-5-9-18(17)24(28)31-20/h4,6-7,10-12H,3,5,8-9,13H2,1-2H3,(H,25,26)
• InChIKey: PCAAQCUKPBSRPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]benzoate
• IUPAC传统名: ethyl 3-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamido]benzoate

登记号

• PubChem SID: 164253670
• PubChem CID: 1751834

理论计算性质

• Acid pKa: 12.403824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0874677
• LogD (pH = 7.4): 4.0874634
• Log P: 4.0874677
• 摩尔折射率: 115.6267 cm^3
• 极化性: 43.694427 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 7
• 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