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

• ChemBase编号: 196776
• 分子式: C22H22O5
• 平均质量: 366.40708
• 单一同位素质量: 366.1467238
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(ccc(c1)C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1cc(C)ccc1C
• InChI: InChI=1S/C22H22O5/c1-13-4-5-14(2)16(10-13)12-26-17-6-7-18-15(3)19(8-9-21(23)24)22(25)27-20(18)11-17/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,24)
• InChIKey: JJKGENTWQOCGAK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252686
• PubChem CID: 1749571

理论计算性质

• Acid pKa: 3.6510477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7947562
• LogD (pH = 7.4): 1.3163079
• Log P: 4.640845
• 摩尔折射率: 102.2133 cm^3
• 极化性: 39.21227 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 6
• 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