3-(4-fluorophenoxy)-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase编号: 181596
• 分子式: C25H26FNO7S
• 平均质量: 503.5398432
• 单一同位素质量: 503.1414014
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(NC(=O)OC(C)(C)C)CCSC)cc2)Oc1ccc(F)cc1
• Canonical SMILES: CSCCC(C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H26FNO7S/c1-25(2,3)34-24(30)27-19(11-12-35-4)23(29)33-17-9-10-18-20(13-17)31-14-21(22(18)28)32-16-7-5-15(26)6-8-16/h5-10,13-14,19H,11-12H2,1-4H3,(H,27,30)
• InChIKey: QWVXIFNXIURIOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenoxy)-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC传统名: 3-(4-fluorophenoxy)-4-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164237506
• PubChem CID: 4594040

理论计算性质

• Acid pKa: 12.752867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7646317
• LogD (pH = 7.4): 4.7646303
• Log P: 4.7646317
• 摩尔折射率: 128.6795 cm^3
• 极化性: 49.752953 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: *-L-isomers
• 分类: Rare Derivatives of Natural Compounds