ethyl 3-(3,4-dimethoxyphenyl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase编号: 226840
• 分子式: C22H20O7
• 平均质量: 396.39
• 单一同位素质量: 396.12090298
• SMILES: c12c(OC(C2c2cc(c(cc2)OC)OC)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1ccc(c(c1)OC)OC)c(=O)oc1c2cccc1
• InChI: InChI=1S/C22H20O7/c1-4-27-22(24)20-17(12-9-10-15(25-2)16(11-12)26-3)18-19(29-20)13-7-5-6-8-14(13)28-21(18)23/h5-11,17,20H,4H2,1-3H3
• InChIKey: KZKMKXHSHNNACX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(3,4-dimethoxyphenyl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC传统名: ethyl 3-(3,4-dimethoxyphenyl)-4-oxo-2H,3H-furo[3,2-c]chromene-2-carboxylate

登记号

• PubChem SID: 164282750
• PubChem CID: 71753989

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4407337
• LogD (pH = 7.4): 2.4407337
• Log P: 2.4407337
• 摩尔折射率: 103.6582 cm^3
• 极化性: 40.2965 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6
• 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