methyl 2-(7,8-dimethoxy-2-oxo-2H-chromen-4-yl)-4-oxo-4-phenylbutanoate

• ChemBase编号: 220053
• 分子式: C22H20O7
• 平均质量: 396.39
• 单一同位素质量: 396.12090298
• SMILES: c1(c2c(c(c(cc2)OC)OC)oc(=O)c1)C(CC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)C(c1cc(=O)oc2c1ccc(c2OC)OC)CC(=O)c1ccccc1
• InChI: InChI=1S/C22H20O7/c1-26-18-10-9-14-15(12-19(24)29-20(14)21(18)27-2)16(22(25)28-3)11-17(23)13-7-5-4-6-8-13/h4-10,12,16H,11H2,1-3H3
• InChIKey: VLMJLKLNBMOTPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(7,8-dimethoxy-2-oxo-2H-chromen-4-yl)-4-oxo-4-phenylbutanoate
• IUPAC传统名: methyl 2-(7,8-dimethoxy-2-oxochromen-4-yl)-4-oxo-4-phenylbutanoate

登记号

• PubChem SID: 164275963
• PubChem CID: 17571910

理论计算性质

• Acid pKa: 12.824449
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.459185
• LogD (pH = 7.4): 2.4591832
• Log P: 2.459185
• 摩尔折射率: 104.4505 cm^3
• 极化性: 40.393604 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