5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase编号: 182959
• 分子式: C23H23NO7
• 平均质量: 425.43122
• 单一同位素质量: 425.14745208
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)C(NC(=O)OC(C)(C)C)C)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)C
• InChI: InChI=1S/C23H23NO7/c1-13(24-22(28)31-23(2,3)4)21(27)29-15-10-16(25)20-17(26)12-18(30-19(20)11-15)14-8-6-5-7-9-14/h5-13,25H,1-4H3,(H,24,28)
• InChIKey: NESXMZAOHRXWFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC传统名: 5-hydroxy-4-oxo-2-phenylchromen-7-yl 2-[(tert-butoxycarbonyl)amino]propanoate

登记号

• PubChem SID: 164238869
• PubChem CID: 6082731

理论计算性质

• Acid pKa: 8.119046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0567784
• LogD (pH = 7.4): 3.9825966
• Log P: 4.0578127
• 摩尔折射率: 112.8111 cm^3
• 极化性: 43.29791 Å^3
• 极化表面积: 111.16 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

• 简要说明: Conformers, *L
• 分类: Derivatives & analogs of Natural Compounds