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

• ChemBase编号: 195639
• 分子式: C23H21NO6
• 平均质量: 407.41594
• 单一同位素质量: 407.1368874
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)Nc1c(C(=O)OC)cccc1)C
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C23H21NO6/c1-13-10-18(21-14-7-5-8-15(14)23(27)30-19(21)11-13)29-12-20(25)24-17-9-4-3-6-16(17)22(26)28-2/h3-4,6,9-11H,5,7-8,12H2,1-2H3,(H,24,25)
• InChIKey: OPMMIMYEVIHMTK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251549
• PubChem CID: 1799053

理论计算性质

• Acid pKa: 11.558161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3806596
• LogD (pH = 7.4): 4.380631
• Log P: 4.3806596
• 摩尔折射率: 110.8781 cm^3
• 极化性: 41.860504 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