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

• ChemBase编号: 196473
• 分子式: C26H30O5
• 平均质量: 422.5134
• 单一同位素质量: 422.20932406
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(c(c(c(c1C)C)C)C)C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C26H30O5/c1-13-14(2)16(4)22(17(5)15(13)3)12-30-23-10-8-20-18(6)21(9-11-24(27)28)26(29)31-25(20)19(23)7/h8,10H,9,11-12H2,1-7H3,(H,27,28)
• InChIKey: OMWUHLMVIOJIFN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252383
• PubChem CID: 1800948

理论计算性质

• Acid pKa: 3.7977884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9901986
• LogD (pH = 7.4): 3.4311337
• Log P: 6.6945305
• 摩尔折射率: 122.3781 cm^3
• 极化性: 46.267445 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds