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

• ChemBase编号: 197249
• 分子式: C19H22O7
• 平均质量: 362.37378
• 单一同位素质量: 362.13655304
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)OCC)C)C)CC(=O)OC
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)OC)C
• InChI: InChI=1S/C19H22O7/c1-6-24-18(21)12(4)25-15-8-7-13-10(2)14(9-16(20)23-5)19(22)26-17(13)11(15)3/h7-8,12H,6,9H2,1-5H3
• InChIKey: JFPDFNOZNGFYKE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253159
• PubChem CID: 4616174

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6537254
• LogD (pH = 7.4): 2.6537254
• Log P: 2.6537254
• 摩尔折射率: 92.8238 cm^3
• 极化性: 36.31531 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 8
• 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