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

• ChemBase编号: 195764
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)CCCNC(=O)OC(C)(C)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H27NO6/c1-6-14-12-18(24)27-19-13(2)16(10-9-15(14)19)26-17(23)8-7-11-22-20(25)28-21(3,4)5/h9-10,12H,6-8,11H2,1-5H3,(H,22,25)
• InChIKey: RGCIAGROYNMOOO-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-{[(tert-butoxy)carbonyl]amino}butanoate
• IUPAC传统名: 4-ethyl-8-methyl-2-oxochromen-7-yl 4-[(tert-butoxycarbonyl)amino]butanoate

登记号

• PubChem SID: 164251674
• PubChem CID: 1799329

理论计算性质

• Acid pKa: 15.108085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7416468
• LogD (pH = 7.4): 3.7416468
• Log P: 3.7416468
• 摩尔折射率: 104.2923 cm^3
• 极化性: 40.403164 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds