4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

• ChemBase编号: 197614
• 分子式: C27H23NO6
• 平均质量: 457.47462
• 单一同位素质量: 457.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1)C)C
• Canonical SMILES: O=C(NC(C(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2)c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C27H23NO6/c1-17-13-21-24(18(2)15-23(29)33-21)22(14-17)34-26(30)25(20-11-7-4-8-12-20)28-27(31)32-16-19-9-5-3-6-10-19/h3-15,25H,16H2,1-2H3,(H,28,31)
• InChIKey: CWTDQTSBCAWNNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate
• IUPAC传统名: 4,7-dimethyl-2-oxochromen-5-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

登记号

• PubChem SID: 164253524
• PubChem CID: 3479433

理论计算性质

• Acid pKa: 12.8458185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.378347
• LogD (pH = 7.4): 5.3783455
• Log P: 5.378347
• 摩尔折射率: 125.4018 cm^3
• 极化性: 48.500607 Å^3
• 极化表面积: 90.93 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