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

• ChemBase编号: 195681
• 分子式: C24H24ClNO6
• 平均质量: 457.90346
• 单一同位素质量: 457.12921517
• SMILES: c1(c2c(oc(=O)c1C)cc(OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)c(c2)Cl)C
• Canonical SMILES: CC([C@@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)C)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C24H24ClNO6/c1-13(2)21(26-24(29)30-12-16-8-6-5-7-9-16)23(28)32-20-11-19-17(10-18(20)25)14(3)15(4)22(27)31-19/h5-11,13,21H,12H2,1-4H3,(H,26,29)/t21-/m0/s1
• InChIKey: UICASYICMPVLQM-NRFANRHFSA-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-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC传统名: 6-chloro-3,4-dimethyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

登记号

• PubChem SID: 164251591
• PubChem CID: 1799139

理论计算性质

• Acid pKa: 12.302293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.384351
• LogD (pH = 7.4): 5.384346
• Log P: 5.384351
• 摩尔折射率: 118.6541 cm^3
• 极化性: 46.439857 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

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