methyl 4-[({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]benzoate

• ChemBase编号: 187121
• 分子式: C23H22O5
• 平均质量: 378.41778
• 单一同位素质量: 378.1467238
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCc1ccc(C(=O)OC)cc1)CCCC3
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C23H22O5/c1-14-20(27-13-15-7-9-16(10-8-15)22(24)26-2)12-11-18-17-5-3-4-6-19(17)23(25)28-21(14)18/h7-12H,3-6,13H2,1-2H3
• InChIKey: NEXIELMRTIOMST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]benzoate
• IUPAC传统名: methyl 4-[({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]benzoate

登记号

• PubChem SID: 164243031
• PubChem CID: 1184335

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9874163
• LogD (pH = 7.4): 4.9874163
• Log P: 4.9874163
• 摩尔折射率: 105.7298 cm^3
• 极化性: 40.626938 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 5
• 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