5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase编号: 182671
• 分子式: C25H27NO7
• 平均质量: 453.48438
• 单一同位素质量: 453.17875221
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)C(NC(=O)OC(C)(C)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(C)C
• InChI: InChI=1S/C25H27NO7/c1-14(2)22(26-24(30)33-25(3,4)5)23(29)31-16-11-17(27)21-18(28)13-19(32-20(21)12-16)15-9-7-6-8-10-15/h6-14,22,27H,1-5H3,(H,26,30)
• InChIKey: IMACRZBPWUHLKK-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}-3-methylbutanoate
• IUPAC传统名: 5-hydroxy-4-oxo-2-phenylchromen-7-yl 2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate

登记号

• PubChem SID: 164238581
• PubChem CID: 6053720

理论计算性质

• Acid pKa: 8.118983
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.9442735
• LogD (pH = 7.4): 4.870082
• Log P: 4.9453077
• 摩尔折射率: 121.8067 cm^3
• 极化性: 46.96707 Å^3
• 极化表面积: 111.16 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

• 简要说明: *-L-isomers
• 分类: Derivatives & analogs of Natural Compounds