8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

• ChemBase编号: 195942
• 分子式: C32H25NO6
• 平均质量: 519.544
• 单一同位素质量: 519.16818753
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(NC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C32H25NO6/c1-21-27(18-17-25-26(19-28(34)39-30(21)25)23-13-7-3-8-14-23)38-31(35)29(24-15-9-4-10-16-24)33-32(36)37-20-22-11-5-2-6-12-22/h2-19,29H,20H2,1H3,(H,33,36)
• InChIKey: CMCPAYSYRYAKMG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251852
• PubChem CID: 3753144

理论计算性质

• Acid pKa: 12.725877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.512151
• LogD (pH = 7.4): 6.5121493
• Log P: 6.512151
• 摩尔折射率: 154.6725 cm^3
• 极化性: 56.238533 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds