ethyl 3-(4-methoxyphenyl)-7-(2-methylbenzoyloxy)-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 193808
• 分子式: C27H22O7
• 平均质量: 458.45938
• 单一同位素质量: 458.13655304
• SMILES: c1(c(c(=O)c2c(o1)cc(OC(=O)c1c(C)cccc1)cc2)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccc(cc1)OC)OC(=O)c1ccccc1C
• InChI: InChI=1S/C27H22O7/c1-4-32-27(30)25-23(17-9-11-18(31-3)12-10-17)24(28)21-14-13-19(15-22(21)34-25)33-26(29)20-8-6-5-7-16(20)2/h5-15H,4H2,1-3H3
• InChIKey: DTBZWTFQZVCEBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(4-methoxyphenyl)-7-(2-methylbenzoyloxy)-4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 3-(4-methoxyphenyl)-7-(2-methylbenzoyloxy)-4-oxochromene-2-carboxylate

登记号

• PubChem SID: 164249718
• PubChem CID: 1427430

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.7184157
• LogD (pH = 7.4): 5.7184157
• Log P: 5.7184157
• 摩尔折射率: 125.8705 cm^3
• 极化性: 47.998013 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds