6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase编号: 197616
• 分子式: C21H26ClNO6S
• 平均质量: 455.95224
• 单一同位素质量: 455.11693624
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)Cl
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)CC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H26ClNO6S/c1-6-12-9-18(24)27-16-11-17(14(22)10-13(12)16)28-19(25)15(7-8-30-5)23-20(26)29-21(2,3)4/h9-11,15H,6-8H2,1-5H3,(H,23,26)/t15-/m0/s1
• InChIKey: FHPIUHSXQFCVEJ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC传统名: 6-chloro-4-ethyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164253526
• PubChem CID: 1751401

理论计算性质

• Acid pKa: 12.327842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5267887
• LogD (pH = 7.4): 4.526784
• Log P: 4.5267887
• 摩尔折射率: 116.1841 cm^3
• 极化性: 45.47248 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds