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

• ChemBase编号: 226811
• 分子式: C22H19NO7
• 平均质量: 409.38876
• 单一同位素质量: 409.11615195
• SMILES: c12c(OC(C2c2ccc(OCC(=O)N)cc2)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1ccc(cc1)OCC(=O)N)c(=O)oc1c2cccc1
• InChI: InChI=1S/C22H19NO7/c1-2-27-22(26)20-17(12-7-9-13(10-8-12)28-11-16(23)24)18-19(30-20)14-5-3-4-6-15(14)29-21(18)25/h3-10,17,20H,2,11H2,1H3,(H2,23,24)
• InChIKey: ZQWZZZWAKCZION-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282721
• PubChem CID: 71753962

理论计算性质

• Acid pKa: 15.315784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2694455
• LogD (pH = 7.4): 1.2694455
• Log P: 1.2694455
• 摩尔折射率: 105.1018 cm^3
• 极化性: 40.851078 Å^3
• 极化表面积: 114.15 Å^2
• 可自由旋转的化学键: 7
• 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