propan-2-yl 2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetate

• ChemBase编号: 187189
• 分子式: C17H20O5
• 平均质量: 304.3377
• 单一同位素质量: 304.13107374
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)OC(C)C)C)C
• Canonical SMILES: CC(OC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C17H20O5/c1-9(2)21-15(18)8-20-14-7-6-13-10(3)11(4)17(19)22-16(13)12(14)5/h6-7,9H,8H2,1-5H3
• InChIKey: RJIINRKWLCGECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetate
• IUPAC传统名: isopropyl 2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetate

登记号

• PubChem SID: 164243099
• PubChem CID: 854913

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2313151
• LogD (pH = 7.4): 3.2313151
• Log P: 3.2313151
• 摩尔折射率: 81.7132 cm^3
• 极化性: 31.81367 Å^3
• 极化表面积: 61.83 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