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

• ChemBase编号: 197199
• 分子式: C25H27NO6
• 平均质量: 437.48498
• 单一同位素质量: 437.18383759
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)C(NC(=O)OC(C)(C)C)CC
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H27NO6/c1-6-19(26-24(29)32-25(3,4)5)23(28)30-20-13-12-17-18(16-10-8-7-9-11-16)14-21(27)31-22(17)15(20)2/h7-14,19H,6H2,1-5H3,(H,26,29)
• InChIKey: FQQQCFFIDKOTJW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253109
• PubChem CID: 4678908

理论计算性质

• Acid pKa: 12.899599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.996495
• LogD (pH = 7.4): 4.9964933
• Log P: 4.996495
• 摩尔折射率: 128.5255 cm^3
• 极化性: 46.28032 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds