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

• ChemBase编号: 196785
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)CNC(=O)OCc1ccccc1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C22H21NO6/c1-3-16-11-19(24)29-21-14(2)18(10-9-17(16)21)28-20(25)12-23-22(26)27-13-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3,(H,23,26)
• InChIKey: POXIRXQWELLVQY-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}acetate
• IUPAC传统名: 4-ethyl-8-methyl-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate

登记号

• PubChem SID: 164252695
• PubChem CID: 1749601

理论计算性质

• Acid pKa: 12.940846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8864863
• LogD (pH = 7.4): 3.886485
• Log P: 3.8864863
• 摩尔折射率: 105.6449 cm^3
• 极化性: 40.774555 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