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

• ChemBase编号: 196315
• 分子式: C26H21NO6
• 平均质量: 443.44804
• 单一同位素质量: 443.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1)C
• Canonical SMILES: O=C(NC(C(=O)Oc1ccc2c(c1)oc(=O)cc2C)c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C26H21NO6/c1-17-14-23(28)33-22-15-20(12-13-21(17)22)32-25(29)24(19-10-6-3-7-11-19)27-26(30)31-16-18-8-4-2-5-9-18/h2-15,24H,16H2,1H3,(H,27,30)
• InChIKey: UCOIVOZAVXMWFW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252225
• PubChem CID: 4639771

理论计算性质

• Acid pKa: 12.770921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8649254
• LogD (pH = 7.4): 4.864924
• Log P: 4.8649254
• 摩尔折射率: 120.3606 cm^3
• 极化性: 46.735394 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds