ethyl 3-(2-chlorophenyl)-6-ethyl-7-hydroxy-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 192580
• 分子式: C20H17ClO5
• 平均质量: 372.79898
• 单一同位素质量: 372.07645132
• SMILES: c1(c(oc2c(c1=O)cc(c(c2)O)CC)C(=O)OCC)c1c(Cl)cccc1
• Canonical SMILES: CCOC(=O)c1oc2cc(O)c(cc2c(=O)c1c1ccccc1Cl)CC
• InChI: InChI=1S/C20H17ClO5/c1-3-11-9-13-16(10-15(11)22)26-19(20(24)25-4-2)17(18(13)23)12-7-5-6-8-14(12)21/h5-10,22H,3-4H2,1-2H3
• InChIKey: BVWJUVHRGOFESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-chlorophenyl)-6-ethyl-7-hydroxy-4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 3-(2-chlorophenyl)-6-ethyl-7-hydroxy-4-oxochromene-2-carboxylate

登记号

• PubChem SID: 164248490
• PubChem CID: 5504280

理论计算性质

• Acid pKa: 6.686272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9324903
• LogD (pH = 7.4): 4.1840577
• Log P: 4.9596996
• 摩尔折射率: 98.9911 cm^3
• 极化性: 37.67243 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 4
• 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