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

• ChemBase编号: 185205
• 分子式: C32H25NO7
• 平均质量: 535.5434
• 单一同位素质量: 535.16310215
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)C(NC(=O)OCc1ccccc1)Cc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(NC(C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C32H25NO7/c34-26-17-24(18-29-30(26)27(35)19-28(40-29)23-14-8-3-9-15-23)39-31(36)25(16-21-10-4-1-5-11-21)33-32(37)38-20-22-12-6-2-7-13-22/h1-15,17-19,25,34H,16,20H2,(H,33,37)
• InChIKey: HQDHYCCBOCBBIP-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-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC传统名: 5-hydroxy-4-oxo-2-phenylchromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

登记号

• PubChem SID: 164241115
• PubChem CID: 6297701

理论计算性质

• Acid pKa: 8.118977
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 6.383618
• LogD (pH = 7.4): 6.3094254
• Log P: 6.384652
• 摩尔折射率: 148.2371 cm^3
• 极化性: 56.911976 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

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