4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

• ChemBase编号: 197965
• 分子式: C28H25NO6
• 平均质量: 471.5012
• 单一同位素质量: 471.16818753
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)C(c1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H25NO6/c1-3-20-16-24(30)35-26-18(2)23(15-14-22(20)26)34-27(31)25(21-12-8-5-9-13-21)29-28(32)33-17-19-10-6-4-7-11-19/h4-16,25H,3,17H2,1-2H3,(H,29,32)
• InChIKey: HRKXPQXIOJCIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate
• IUPAC传统名: 4-ethyl-8-methyl-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

登记号

• PubChem SID: 164253875
• PubChem CID: 3805951

理论计算性质

• Acid pKa: 12.79236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.8229156
• LogD (pH = 7.4): 5.822914
• Log P: 5.8229156
• 摩尔折射率: 130.0028 cm^3
• 极化性: 50.340015 Å^3
• 极化表面积: 90.93 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

• 分类: Derivatives & analogs of Natural Compounds