2-{7-[(3,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetic acid

• ChemBase编号: 196058
• 分子式: C22H22O5
• 平均质量: 366.40708
• 单一同位素质量: 366.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(cc(c1)C)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1cc(C)cc(c1)C
• InChI: InChI=1S/C22H22O5/c1-12-7-13(2)9-16(8-12)11-26-19-6-5-17-14(3)18(10-20(23)24)22(25)27-21(17)15(19)4/h5-9H,10-11H2,1-4H3,(H,23,24)
• InChIKey: QMMVVHBPGVDCQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-[(3,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetic acid
• IUPAC传统名: {7-[(3,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}acetic acid

登记号

• PubChem SID: 164251968
• PubChem CID: 1799978

理论计算性质

• Acid pKa: 3.6120393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8259552
• LogD (pH = 7.4): 1.3708973
• Log P: 4.7096977
• 摩尔折射率: 102.6535 cm^3
• 极化性: 39.13798 Å^3
• 极化表面积: 72.83 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