5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate

• ChemBase编号: 184341
• 分子式: C26H29NO7
• 平均质量: 467.51096
• 单一同位素质量: 467.19440227
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)CCCCCNC(=O)OC(C)(C)C)c1ccccc1
• Canonical SMILES: O=C(Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H29NO7/c1-26(2,3)34-25(31)27-13-9-5-8-12-23(30)32-18-14-19(28)24-20(29)16-21(33-22(24)15-18)17-10-6-4-7-11-17/h4,6-7,10-11,14-16,28H,5,8-9,12-13H2,1-3H3,(H,27,31)
• InChIKey: UBGZWDQTBZMHRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate
• IUPAC传统名: 5-hydroxy-4-oxo-2-phenylchromen-7-yl 6-[(tert-butoxycarbonyl)amino]hexanoate

登记号

• PubChem SID: 164240251
• PubChem CID: 5541175

理论计算性质

• Acid pKa: 8.122148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.9028325
• LogD (pH = 7.4): 4.8291345
• Log P: 4.9038596
• 摩尔折射率: 126.9736 cm^3
• 极化性: 48.803 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds