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

• ChemBase编号: 195658
• 分子式: C24H25NO6
• 平均质量: 423.4584
• 单一同位素质量: 423.16818753
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)NCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C24H25NO6/c1-14-9-20(23-16-5-4-6-17(16)24(27)31-21(23)10-14)30-13-22(26)25-12-15-7-8-18(28-2)19(11-15)29-3/h7-11H,4-6,12-13H2,1-3H3,(H,25,26)
• InChIKey: JBJFQZAQCWAFJQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251568
• PubChem CID: 1799087

理论计算性质

• Acid pKa: 13.795437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1187449
• LogD (pH = 7.4): 3.1187449
• Log P: 3.1187449
• 摩尔折射率: 114.8334 cm^3
• 极化性: 44.31597 Å^3
• 极化表面积: 83.09 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