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

• ChemBase编号: 192724
• 分子式: C27H34N2O6S
• 平均质量: 514.63366
• 单一同位素质量: 514.21375782
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C)c(c2)CCCCCC
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(=O)[C@H](NC(=O)OC(C)(C)C)C)occ(c2=O)c1scc(n1)C
• InChI: InChI=1S/C27H34N2O6S/c1-7-8-9-10-11-18-12-19-22(33-14-20(23(19)30)24-28-16(2)15-36-24)13-21(18)34-25(31)17(3)29-26(32)35-27(4,5)6/h12-15,17H,7-11H2,1-6H3,(H,29,32)/t17-/m1/s1
• InChIKey: XHFZLIZMRBUKLP-QGZVFWFLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248634
• PubChem CID: 16397903

理论计算性质

• Acid pKa: 12.8171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.985533
• LogD (pH = 7.4): 5.9855323
• Log P: 5.9855337
• 摩尔折射率: 136.9225 cm^3
• 极化性: 53.21045 Å^3
• 极化表面积: 103.82 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds