5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase编号: 184464
• 分子式: C28H25NO7
• 平均质量: 487.5006
• 单一同位素质量: 487.16310215
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)C(NC(=O)OCc1ccccc1)C(C)C)c1ccccc1
• Canonical SMILES: O=C(NC(C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C28H25NO7/c1-17(2)26(29-28(33)34-16-18-9-5-3-6-10-18)27(32)35-20-13-21(30)25-22(31)15-23(36-24(25)14-20)19-11-7-4-8-12-19/h3-15,17,26,30H,16H2,1-2H3,(H,29,33)
• InChIKey: IYYCRXVIECFMLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC传统名: 5-hydroxy-4-oxo-2-phenylchromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

登记号

• PubChem SID: 164240374
• PubChem CID: 5883203

理论计算性质

• Acid pKa: 8.118982
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.6147866
• LogD (pH = 7.4): 5.5405955
• Log P: 5.6158214
• 摩尔折射率: 132.6137 cm^3
• 极化性: 51.014107 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: *-L-isomers
• 分类: Rare Derivatives of Natural Compounds