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

• ChemBase编号: 195787
• 分子式: C26H29NO6
• 平均质量: 451.51156
• 单一同位素质量: 451.19948765
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H29NO6/c1-6-18-15-22(28)32-23-16(2)21(13-12-19(18)23)31-24(29)20(14-17-10-8-7-9-11-17)27-25(30)33-26(3,4)5/h7-13,15,20H,6,14H2,1-5H3,(H,27,30)/t20-/m0/s1
• InChIKey: BPOWBKWRVAVUJP-FQEVSTJZSA-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}-3-phenylpropanoate
• IUPAC传统名: 4-ethyl-8-methyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

登记号

• PubChem SID: 164251697
• PubChem CID: 1799378

理论计算性质

• Acid pKa: 13.033947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.4410634
• LogD (pH = 7.4): 5.4410625
• Log P: 5.4410634
• 摩尔折射率: 123.9508 cm^3
• 极化性: 48.126873 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