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

• ChemBase编号: 226535
• 分子式: C23H21NO8
• 平均质量: 439.41474
• 单一同位素质量: 439.12671664
• SMILES: c12c(OC(C2c2cc(c(OCC(=O)N)cc2)OC)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1ccc(c(c1)OC)OCC(=O)N)c(=O)oc1c2cccc1
• InChI: InChI=1S/C23H21NO8/c1-3-29-23(27)21-18(12-8-9-15(16(10-12)28-2)30-11-17(24)25)19-20(32-21)13-6-4-5-7-14(13)31-22(19)26/h4-10,18,21H,3,11H2,1-2H3,(H2,24,25)
• InChIKey: FEQOZWRQPASHRV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282445
• PubChem CID: 71753699

理论计算性质

• Acid pKa: 15.166486
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1117743
• LogD (pH = 7.4): 1.1117743
• Log P: 1.1117743
• 摩尔折射率: 111.565 cm^3
• 极化性: 43.397263 Å^3
• 极化表面积: 123.38 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