methyl 4-[({8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)methyl]benzoate

• ChemBase编号: 190309
• 分子式: C23H18O6
• 平均质量: 390.38542
• 单一同位素质量: 390.1103383
• SMILES: c1(=O)c2c(c3c(o1)cc(OCc1ccc(C(=O)OC)cc1)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H18O6/c1-26-16-7-9-18-19-10-8-17(12-21(19)29-23(25)20(18)11-16)28-13-14-3-5-15(6-4-14)22(24)27-2/h3-12H,13H2,1-2H3
• InChIKey: WXULETIITIAMME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)methyl]benzoate
• IUPAC传统名: methyl 4-[({8-methoxy-6-oxobenzo[c]chromen-3-yl}oxy)methyl]benzoate

登记号

• PubChem SID: 164246219
• PubChem CID: 1188206

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.337935
• LogD (pH = 7.4): 4.337935
• Log P: 4.337935
• 摩尔折射率: 106.5034 cm^3
• 极化性: 42.143852 Å^3
• 极化表面积: 71.06 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