4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate

• ChemBase编号: 195560
• 分子式: C25H27NO6
• 平均质量: 437.48498
• 单一同位素质量: 437.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)C(c1ccccc1)NC(=O)OC(C)(C)C)cc(c2)C
• InChI: InChI=1S/C25H27NO6/c1-6-16-14-20(27)30-18-12-15(2)13-19(21(16)18)31-23(28)22(17-10-8-7-9-11-17)26-24(29)32-25(3,4)5/h7-14,22H,6H2,1-5H3,(H,26,29)
• InChIKey: XLKFGMLQPYTTDF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251470
• PubChem CID: 3777988

理论计算性质

• Acid pKa: 12.928883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1524024
• LogD (pH = 7.4): 5.152401
• Log P: 5.1524024
• 摩尔折射率: 119.1958 cm^3
• 极化性: 46.284927 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 8
• 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