5-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase编号: 181718
• 分子式: C31H31NO9
• 平均质量: 561.57914
• 单一同位素质量: 561.19988158
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2O)OC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1c(C)oc2c(c1=O)c(O)cc(c2)OC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H31NO9/c1-18-28(39-21-13-11-20(37-5)12-14-21)27(34)26-24(33)16-22(17-25(26)38-18)40-29(35)23(15-19-9-7-6-8-10-19)32-30(36)41-31(2,3)4/h6-14,16-17,23,33H,15H2,1-5H3,(H,32,36)
• InChIKey: PVKNODMUWFWAPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC传统名: 5-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

登记号

• PubChem SID: 164237628
• PubChem CID: 5921850

理论计算性质

• Acid pKa: 7.9153
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 6.016012
• LogD (pH = 7.4): 5.9030876
• Log P: 6.017664
• 摩尔折射率: 150.2566 cm^3
• 极化性: 57.85489 Å^3
• 极化表面积: 129.62 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-isomers
• 分类: Rare Derivatives of Natural Compounds