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

• ChemBase编号: 198157
• 分子式: C24H25NO7
• 平均质量: 439.4578
• 单一同位素质量: 439.16310215
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)CNC(=O)OC(C)(C)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H25NO7/c1-14-19(30-21(27)13-25-23(28)32-24(2,3)4)11-10-17-18(12-20(26)31-22(14)17)15-6-8-16(29-5)9-7-15/h6-12H,13H2,1-5H3,(H,25,28)
• InChIKey: RMJBJXCBKMNCLN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254067
• PubChem CID: 1752571

理论计算性质

• Acid pKa: 12.871614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.747537
• LogD (pH = 7.4): 3.7475355
• Log P: 3.747537
• 摩尔折射率: 125.9708 cm^3
• 极化性: 45.141304 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds