5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate

• ChemBase编号: 185246
• 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)OC(C)(C)C)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1ccccc1)C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C28H25NO7/c1-28(2,3)36-27(33)29-25(18-12-8-5-9-13-18)26(32)34-19-14-20(30)24-21(31)16-22(35-23(24)15-19)17-10-6-4-7-11-17/h4-16,25,30H,1-3H3,(H,29,33)
• InChIKey: MNZSDCRTAMLNQH-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-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate
• IUPAC传统名: 5-hydroxy-4-oxo-2-phenylchromen-7-yl 2-[(tert-butoxycarbonyl)amino]-2-phenylacetate

登记号

• PubChem SID: 164241156
• PubChem CID: 5918444

理论计算性质

• Acid pKa: 8.118261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.424442
• LogD (pH = 7.4): 5.350137
• Log P: 5.4254775
• 摩尔折射率: 132.6751 cm^3
• 极化性: 51.013985 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds