ethyl 5-{7-[(2-{[(tert-butoxy)carbonyl]amino}acetyl)oxy]-4-oxo-4H-chromen-3-yl}furan-2-carboxylate

• ChemBase编号: 182268
• 分子式: C23H23NO9
• 平均质量: 457.43002
• 单一同位素质量: 457.13728132
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)CNC(=O)OC(C)(C)C)cc2)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1coc2c(c1=O)ccc(c2)OC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H23NO9/c1-5-29-21(27)17-9-8-16(32-17)15-12-30-18-10-13(6-7-14(18)20(15)26)31-19(25)11-24-22(28)33-23(2,3)4/h6-10,12H,5,11H2,1-4H3,(H,24,28)
• InChIKey: IXYDGCZKFCEELM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{7-[(2-{[(tert-butoxy)carbonyl]amino}acetyl)oxy]-4-oxo-4H-chromen-3-yl}furan-2-carboxylate
• IUPAC传统名: ethyl 5-[7-({2-[(tert-butoxycarbonyl)amino]acetyl}oxy)-4-oxochromen-3-yl]furan-2-carboxylate

登记号

• PubChem SID: 164238178
• PubChem CID: 1803521

理论计算性质

• Acid pKa: 12.590004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8533294
• LogD (pH = 7.4): 2.853327
• Log P: 2.8533297
• 摩尔折射率: 114.1476 cm^3
• 极化性: 44.102333 Å^3
• 极化表面积: 130.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds