6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase编号: 197256
• 分子式: C21H26ClNO6
• 平均质量: 423.88724
• 单一同位素质量: 423.14486524
• SMILES: c1(c2c(oc(=O)c1C)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c(c2)Cl)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)C)C(C)C
• InChI: InChI=1S/C21H26ClNO6/c1-10(2)17(23-20(26)29-21(5,6)7)19(25)28-16-9-15-13(8-14(16)22)11(3)12(4)18(24)27-15/h8-10,17H,1-7H3,(H,23,26)/t17-/m0/s1
• InChIKey: LYLMAFYSXKLKGU-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate
• IUPAC传统名: 6-chloro-3,4-dimethyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate

登记号

• PubChem SID: 164253166
• PubChem CID: 1750733

理论计算性质

• Acid pKa: 12.301198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.713837
• LogD (pH = 7.4): 4.7138324
• Log P: 4.713837
• 摩尔折射率: 107.8471 cm^3
• 极化性: 42.407314 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 7
• 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