4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase编号: 197667
• 分子式: C23H31NO6
• 平均质量: 417.49534
• 单一同位素质量: 417.21513772
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C23H31NO6/c1-8-15-12-19(25)29-20-14(4)18(10-9-16(15)20)28-21(26)17(11-13(2)3)24-22(27)30-23(5,6)7/h9-10,12-13,17H,8,11H2,1-7H3,(H,24,27)/t17-/m0/s1
• InChIKey: SDZIIVJWOUDBDD-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
• IUPAC传统名: 4-ethyl-8-methyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

登记号

• PubChem SID: 164253577
• PubChem CID: 1751658

理论计算性质

• Acid pKa: 13.083951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.038847
• LogD (pH = 7.4): 5.0388465
• Log P: 5.038847
• 摩尔折射率: 113.0054 cm^3
• 极化性: 44.07358 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 9
• 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