4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}acetate

• ChemBase编号: 198354
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CNC(=O)OCc1ccccc1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)CNC(=O)OCc1ccccc1)cc(c2)C
• InChI: InChI=1S/C22H21NO6/c1-3-16-11-19(24)28-17-9-14(2)10-18(21(16)17)29-20(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: XKESFUGVNIDPJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}acetate
• IUPAC传统名: 4-ethyl-7-methyl-2-oxochromen-5-yl 2-{[(benzyloxy)carbonyl]amino}acetate

登记号

• PubChem SID: 164254264
• PubChem CID: 1802170

理论计算性质

• Acid pKa: 13.057314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8864863
• LogD (pH = 7.4): 3.8864853
• Log P: 3.8864863
• 摩尔折射率: 105.6449 cm^3
• 极化性: 40.774616 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