2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)-2-phenylacetic acid

• ChemBase编号: 192013
• 分子式: C21H18O5
• 平均质量: 350.36462
• 单一同位素质量: 350.11542368
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)O)c1ccccc1)CCC3
• Canonical SMILES: OC(=O)C(c1ccccc1)Oc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C21H18O5/c1-12-17(25-19(20(22)23)13-6-3-2-4-7-13)11-10-15-14-8-5-9-16(14)21(24)26-18(12)15/h2-4,6-7,10-11,19H,5,8-9H2,1H3,(H,22,23)
• InChIKey: KLLZOKTVXPUFSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)-2-phenylacetic acid
• IUPAC传统名: ({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)(phenyl)acetic acid

登记号

• PubChem SID: 164247923
• PubChem CID: 2894984

理论计算性质

• Acid pKa: 3.2794266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0269494
• LogD (pH = 7.4): 0.79893285
• Log P: 4.2293105
• 摩尔折射率: 94.9334 cm^3
• 极化性: 36.725395 Å^3
• 极化表面积: 72.83 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