methyl 2-({8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanoate

• ChemBase编号: 190480
• 分子式: C19H18O6
• 平均质量: 342.34262
• 单一同位素质量: 342.1103383
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)OC)C)ccc(c3)OC
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1C)oc(=O)c1c2ccc(c1)OC)C
• InChI: InChI=1S/C19H18O6/c1-10-16(24-11(2)18(20)23-4)8-7-14-13-6-5-12(22-3)9-15(13)19(21)25-17(10)14/h5-9,11H,1-4H3
• InChIKey: CGEVHBVAMSOPJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanoate
• IUPAC传统名: methyl 2-({8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)propanoate

登记号

• PubChem SID: 164246390
• PubChem CID: 2919719

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.316048
• LogD (pH = 7.4): 3.316048
• Log P: 3.316048
• 摩尔折射率: 90.2543 cm^3
• 极化性: 36.198196 Å^3
• 极化表面积: 71.06 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