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

• ChemBase编号: 196422
• 分子式: C29H27NO7
• 平均质量: 501.52718
• 单一同位素质量: 501.17875221
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(=O)C(c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H27NO7/c1-29(2,3)37-28(33)30-26(19-8-6-5-7-9-19)27(32)35-21-14-15-22-23(17-25(31)36-24(22)16-21)18-10-12-20(34-4)13-11-18/h5-17,26H,1-4H3,(H,30,33)
• InChIKey: RZYAJHNFPUBBFV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252332
• PubChem CID: 3840606

理论计算性质

• Acid pKa: 12.663071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1705446
• LogD (pH = 7.4): 5.1705427
• Log P: 5.1705446
• 摩尔折射率: 145.2875 cm^3
• 极化性: 52.93512 Å^3
• 极化表面积: 100.16 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

• 分类: Derivatives & analogs of Natural Compounds