6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase编号: 181538
• 分子式: C22H24N2O6S
• 平均质量: 444.50076
• 单一同位素质量: 444.1355075
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(c(c2)CC)OC(=O)CNC(=O)OC(C)(C)C
• Canonical SMILES: CCc1cc2c(cc1OC(=O)CNC(=O)OC(C)(C)C)occ(c2=O)c1scc(n1)C
• InChI: InChI=1S/C22H24N2O6S/c1-6-13-7-14-17(28-10-15(19(14)26)20-24-12(2)11-31-20)8-16(13)29-18(25)9-23-21(27)30-22(3,4)5/h7-8,10-11H,6,9H2,1-5H3,(H,23,27)
• InChIKey: GZRVCQBKVYEENP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC传统名: 6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]acetate

登记号

• PubChem SID: 164237448
• PubChem CID: 1761638

理论计算性质

• Acid pKa: 12.762878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6384943
• LogD (pH = 7.4): 3.638493
• Log P: 3.6384947
• 摩尔折射率: 114.0246 cm^3
• 极化性: 44.049698 Å^3
• 极化表面积: 103.82 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