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

• ChemBase编号: 195646
• 分子式: C25H35NO6
• 平均质量: 445.5485
• 单一同位素质量: 445.24643785
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)cc(c2)C
• InChI: InChI=1S/C25H35NO6/c1-8-9-10-17-14-21(27)30-19-12-16(4)13-20(22(17)19)31-23(28)18(11-15(2)3)26-24(29)32-25(5,6)7/h12-15,18H,8-11H2,1-7H3,(H,26,29)/t18-/m0/s1
• InChIKey: DMYOJOWLPWKKLJ-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251556
• PubChem CID: 1799063

理论计算性质

• Acid pKa: 13.175909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.9279847
• LogD (pH = 7.4): 5.9279838
• Log P: 5.9279847
• 摩尔折射率: 122.2074 cm^3
• 极化性: 47.747356 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 11
• 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