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

• ChemBase编号: 215689
• 分子式: C30H40N2O6S
• 平均质量: 556.7134
• 单一同位素质量: 556.26070801
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(c(c2)CCCCCC)OC(=O)CCCCCNC(=O)OC(C)(C)C
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(=O)CCCCCNC(=O)OC(C)(C)C)occ(c2=O)c1scc(n1)C
• InChI: InChI=1S/C30H40N2O6S/c1-6-7-8-10-13-21-16-22-25(36-18-23(27(22)34)28-32-20(2)19-39-28)17-24(21)37-26(33)14-11-9-12-15-31-29(35)38-30(3,4)5/h16-19H,6-15H2,1-5H3,(H,31,35)
• InChIKey: YFIUHIMEAHLGSS-UHFFFAOYSA-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 6-{[(tert-butoxy)carbonyl]amino}hexanoate
• IUPAC传统名: 6-hexyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl 6-[(tert-butoxycarbonyl)amino]hexanoate

登记号

• PubChem SID: 164271599
• PubChem CID: 16406254

理论计算性质

• Acid pKa: 15.109673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.83158
• LogD (pH = 7.4): 6.8315806
• Log P: 6.8315806
• 摩尔折射率: 151.085 cm^3
• 极化性: 58.71673 Å^3
• 极化表面积: 103.82 Å^2
• 可自由旋转的化学键: 16
• 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