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

• ChemBase编号: 190497
• 分子式: C17H14O6
• 平均质量: 314.28946
• 单一同位素质量: 314.07903817
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)O)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OCC(=O)O
• InChI: InChI=1S/C17H14O6/c1-9-14(22-8-15(18)19)6-5-12-11-4-3-10(21-2)7-13(11)17(20)23-16(9)12/h3-7H,8H2,1-2H3,(H,18,19)
• InChIKey: SETXMJYYYKQNSS-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)acetic acid
• IUPAC传统名: ({8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetic acid

登记号

• PubChem SID: 164246407
• PubChem CID: 704612

理论计算性质

• Acid pKa: 3.165186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29146275
• LogD (pH = 7.4): -0.8499783
• Log P: 2.6013896
• 摩尔折射率: 80.9913 cm^3
• 极化性: 32.273384 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