4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase编号: 195262
• 分子式: C23H31NO6
• 平均质量: 417.49534
• 单一同位素质量: 417.21513772
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)cc(c2)C
• InChI: InChI=1S/C23H31NO6/c1-8-15-12-19(25)28-17-10-14(4)11-18(20(15)17)29-21(26)16(9-13(2)3)24-22(27)30-23(5,6)7/h10-13,16H,8-9H2,1-7H3,(H,24,27)/t16-/m0/s1
• InChIKey: PQZPVXHFSITKMY-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
• IUPAC传统名: 4-ethyl-7-methyl-2-oxochromen-5-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

登记号

• PubChem SID: 164251172
• PubChem CID: 1748590

理论计算性质

• Acid pKa: 13.196931
• 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: 44.073647 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