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

• ChemBase编号: 183896
• 分子式: C24H28N2O6S
• 平均质量: 472.55392
• 单一同位素质量: 472.16680763
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C(CC)C)cc2
• Canonical SMILES: CCC([C@H](C(=O)Oc1ccc2c(c1)occ(c2=O)c1csc(n1)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C24H28N2O6S/c1-7-13(2)20(26-23(29)32-24(4,5)6)22(28)31-15-8-9-16-19(10-15)30-11-17(21(16)27)18-12-33-14(3)25-18/h8-13,20H,7H2,1-6H3,(H,26,29)/t13?,20-/m1/s1
• InChIKey: NYELHGDDALZUPO-LCNBYPMKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239806
• PubChem CID: 16395831

理论计算性质

• Acid pKa: 12.785862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5813303
• LogD (pH = 7.4): 4.5813313
• Log P: 4.5813327
• 摩尔折射率: 122.4729 cm^3
• 极化性: 47.784 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