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

• ChemBase编号: 198176
• 分子式: C23H23NO5
• 平均质量: 393.43242
• 单一同位素质量: 393.15762284
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)NCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CNC(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C23H23NO5/c1-14-10-19(22-16-7-5-8-17(16)23(26)29-20(22)11-14)28-13-21(25)24-12-15-6-3-4-9-18(15)27-2/h3-4,6,9-11H,5,7-8,12-13H2,1-2H3,(H,24,25)
• InChIKey: WBOKRLJXXQGGOT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254086
• PubChem CID: 1752616

理论计算性质

• Acid pKa: 13.736344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2764163
• LogD (pH = 7.4): 3.276416
• Log P: 3.2764163
• 摩尔折射率: 108.3702 cm^3
• 极化性: 41.78412 Å^3
• 极化表面积: 73.86 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