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

• ChemBase编号: 182555
• 分子式: C23H26N2O6S
• 平均质量: 458.52734
• 单一同位素质量: 458.15115756
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(c(c2)CCC)OC(=O)CNC(=O)OC(C)(C)C
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)CNC(=O)OC(C)(C)C)occ(c2=O)c1scc(n1)C
• InChI: InChI=1S/C23H26N2O6S/c1-6-7-14-8-15-18(29-11-16(20(15)27)21-25-13(2)12-32-21)9-17(14)30-19(26)10-24-22(28)31-23(3,4)5/h8-9,11-12H,6-7,10H2,1-5H3,(H,24,28)
• InChIKey: UPSQPFIFILXLBJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238465
• PubChem CID: 1753766

理论计算性质

• Acid pKa: 12.830691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0830626
• LogD (pH = 7.4): 4.083062
• Log P: 4.0830636
• 摩尔折射率: 118.6256 cm^3
• 极化性: 45.879772 Å^3
• 极化表面积: 103.82 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