4-butyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase编号: 197769
• 分子式: C31H31NO6
• 平均质量: 513.58094
• 单一同位素质量: 513.21513772
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H31NO6/c1-3-4-15-24-19-28(33)38-29-21(2)27(17-16-25(24)29)37-30(34)26(18-22-11-7-5-8-12-22)32-31(35)36-20-23-13-9-6-10-14-23/h5-14,16-17,19,26H,3-4,15,18,20H2,1-2H3,(H,32,35)/t26-/m0/s1
• InChIKey: MOJOKSVZLKHSCA-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: 4-butyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC传统名: 4-butyl-8-methyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

登记号

• PubChem SID: 164253679
• PubChem CID: 16399032

理论计算性质

• Acid pKa: 12.999216
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 7.0007143
• LogD (pH = 7.4): 7.0007133
• Log P: 7.0007143
• 摩尔折射率: 143.9598 cm^3
• 极化性: 55.865356 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 12
• 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