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

• ChemBase编号: 190593
• 分子式: C18H16O6
• 平均质量: 328.31604
• 单一同位素质量: 328.09468823
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)O)C)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(C(=O)O)C
• InChI: InChI=1S/C18H16O6/c1-9-15(23-10(2)17(19)20)7-6-13-12-5-4-11(22-3)8-14(12)18(21)24-16(9)13/h4-8,10H,1-3H3,(H,19,20)
• InChIKey: IQIYKIMABPAWBH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246503
• PubChem CID: 2906616

理论计算性质

• Acid pKa: 3.2129726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9050555
• LogD (pH = 7.4): -0.27297902
• Log P: 3.1701539
• 摩尔折射率: 85.4852 cm^3
• 极化性: 34.10992 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 4
• 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