3,4-dimethyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate

• ChemBase编号: 195650
• 分子式: C24H25NO6
• 平均质量: 423.4584
• 单一同位素质量: 423.16818753
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)cc2)C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C24H25NO6/c1-14-15(2)21(26)30-19-13-17(11-12-18(14)19)29-22(27)20(16-9-7-6-8-10-16)25-23(28)31-24(3,4)5/h6-13,20H,1-5H3,(H,25,28)
• InChIKey: BFZHUTDUFVJLEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate
• IUPAC传统名: 3,4-dimethyl-2-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]-2-phenylacetate

登记号

• PubChem SID: 164251560
• PubChem CID: 3767136

理论计算性质

• Acid pKa: 12.742707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5899625
• LogD (pH = 7.4): 4.589961
• Log P: 4.5899625
• 摩尔折射率: 113.9107 cm^3
• 极化性: 44.520653 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 7
• 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