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

• ChemBase编号: 196695
• 分子式: C21H19NO6
• 平均质量: 381.37866
• 单一同位素质量: 381.12123733
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CNC(=O)OCc1ccccc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(=O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C21H19NO6/c1-2-15-10-19(23)28-18-11-16(8-9-17(15)18)27-20(24)12-22-21(25)26-13-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,22,25)
• InChIKey: KHWJOSJSJOOSGY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252605
• PubChem CID: 1749414

理论计算性质

• Acid pKa: 12.847521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3730648
• LogD (pH = 7.4): 3.3730636
• Log P: 3.3730648
• 摩尔折射率: 100.6037 cm^3
• 极化性: 39.012135 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