methyl 4-[({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)methyl]benzoate

• ChemBase编号: 187568
• 分子式: C23H22O5
• 平均质量: 378.41778
• 单一同位素质量: 378.1467238
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCc1ccc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1cc(C)cc2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C23H22O5/c1-14-11-19(27-13-15-7-9-16(10-8-15)22(24)26-2)21-17-5-3-4-6-18(17)23(25)28-20(21)12-14/h7-12H,3-6,13H2,1-2H3
• InChIKey: KSZPJENCAWKVLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)methyl]benzoate
• IUPAC传统名: methyl 4-[({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)methyl]benzoate

登记号

• PubChem SID: 164243478
• PubChem CID: 989090

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: 40.62701 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