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

• ChemBase编号: 196526
• 分子式: C24H25NO6
• 平均质量: 423.4584
• 单一同位素质量: 423.16818753
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)CCCNC(=O)OCc1ccccc1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)CCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H25NO6/c1-3-18-14-22(27)31-23-16(2)20(12-11-19(18)23)30-21(26)10-7-13-25-24(28)29-15-17-8-5-4-6-9-17/h4-6,8-9,11-12,14H,3,7,10,13,15H2,1-2H3,(H,25,28)
• InChIKey: FGZGBHCNQQCWAO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252436
• PubChem CID: 1801081

理论计算性质

• Acid pKa: 15.085434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4121604
• LogD (pH = 7.4): 4.4121604
• Log P: 4.4121604
• 摩尔折射率: 115.0993 cm^3
• 极化性: 44.44761 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 10
• 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