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

• ChemBase编号: 197915
• 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)CCCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H27NO6/c1-16-20(30-21(27)11-8-14-26-24(29)32-25(2,3)4)13-12-18-19(15-22(28)31-23(16)18)17-9-6-5-7-10-17/h5-7,9-10,12-13,15H,8,11,14H2,1-4H3,(H,26,29)
• InChIKey: JVRXDPHAJRUZBH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253825
• PubChem CID: 1801909

理论计算性质

• Acid pKa: 15.0961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.430882
• LogD (pH = 7.4): 4.430882
• Log P: 4.430882
• 摩尔折射率: 128.962 cm^3
• 极化性: 46.280487 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 9
• 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