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

• ChemBase编号: 198088
• 分子式: C28H34O5
• 平均质量: 450.56656
• 单一同位素质量: 450.24062419
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(c(c(c(c1C)C)C)C)C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C28H34O5/c1-9-31-26(29)13-11-23-20(7)22-10-12-25(21(8)27(22)33-28(23)30)32-14-24-18(5)16(3)15(2)17(4)19(24)6/h10,12H,9,11,13-14H2,1-8H3
• InChIKey: WOAXFDUUAHOWJD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253998
• PubChem CID: 1752403

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.1972322
• LogD (pH = 7.4): 7.1972322
• Log P: 7.1972322
• 摩尔折射率: 131.8958 cm^3
• 极化性: 50.204525 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 8
• 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