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

• ChemBase编号: 196515
• 分子式: C24H25NO6
• 平均质量: 423.4584
• 单一同位素质量: 423.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(=O)C(c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H25NO6/c1-5-15-13-20(26)30-19-14-17(11-12-18(15)19)29-22(27)21(16-9-7-6-8-10-16)25-23(28)31-24(2,3)4/h6-14,21H,5H2,1-4H3,(H,25,28)
• InChIKey: LGFWKXVUDHYMHO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252425
• PubChem CID: 4689315

理论计算性质

• Acid pKa: 12.743393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.638981
• LogD (pH = 7.4): 4.638979
• Log P: 4.638981
• 摩尔折射率: 114.1546 cm^3
• 极化性: 44.52077 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