4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate

• ChemBase编号: 198790
• 分子式: C25H27NO6
• 平均质量: 437.48498
• 单一同位素质量: 437.18383759
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2C)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C25H27NO6/c1-15(2)12-20(26-25(29)30-14-18-8-6-5-7-9-18)24(28)31-21-11-10-19-16(3)13-22(27)32-23(19)17(21)4/h5-11,13,15,20H,12,14H2,1-4H3,(H,26,29)/t20-/m0/s1
• InChIKey: JITDSMHISOPQBW-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate
• IUPAC传统名: 4,8-dimethyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate

登记号

• PubChem SID: 164254700
• PubChem CID: 1753527

理论计算性质

• Acid pKa: 13.102273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.264792
• LogD (pH = 7.4): 5.264791
• Log P: 5.264792
• 摩尔折射率: 119.2114 cm^3
• 极化性: 46.28514 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

• 分类: Derivatives & analogs of Natural Compounds