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

• ChemBase编号: 196555
• 分子式: C24H25NO5
• 平均质量: 407.459
• 单一同位素质量: 407.17327291
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)NCCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C24H25NO5/c1-15-12-20(23-18-4-3-5-19(18)24(27)30-21(23)13-15)29-14-22(26)25-11-10-16-6-8-17(28-2)9-7-16/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,25,26)
• InChIKey: VVOZXAWZHAHKPE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252465
• PubChem CID: 1801148

理论计算性质

• Acid pKa: 14.8266325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5650773
• LogD (pH = 7.4): 3.5650773
• Log P: 3.5650773
• 摩尔折射率: 113.1252 cm^3
• 极化性: 43.62489 Å^3
• 极化表面积: 73.86 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