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

• ChemBase编号: 196687
• 分子式: C31H31NO7
• 平均质量: 529.58034
• 单一同位素质量: 529.21005234
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H31NO7/c1-19-26(16-15-23-24(18-27(33)38-28(19)23)21-11-13-22(36-5)14-12-21)37-29(34)25(17-20-9-7-6-8-10-20)32-30(35)39-31(2,3)4/h6-16,18,25H,17H2,1-5H3,(H,32,35)/t25-/m0/s1
• InChIKey: SZRDRQLVPFIQKA-VWLOTQADSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252597
• PubChem CID: 1749400

理论计算性质

• Acid pKa: 12.953791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.9726276
• LogD (pH = 7.4): 5.972626
• Log P: 5.9726276
• 摩尔折射率: 155.0837 cm^3
• 极化性: 56.542816 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 10
• 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