diphenylmethyl 3-formyl-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

• ChemBase编号: 80127
• 分子式: C29H24N2O5S
• 平均质量: 512.57626
• 单一同位素质量: 512.14059288
• SMILES: N12C(=O)C(C1SCC(=C2C(=O)OC(c1ccccc1)c1ccccc1)C=O)NC(=O)Cc1ccccc1
• Canonical SMILES: O=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(SC1)C(C2=O)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C29H24N2O5S/c32-17-22-18-37-28-24(30-23(33)16-19-10-4-1-5-11-19)27(34)31(28)25(22)29(35)36-26(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17,24,26,28H,16,18H2,(H,30,33)
• InChIKey: LXQDBZIVMSEYBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diphenylmethyl 3-formyl-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• IUPAC传统名: diphenylmethyl 3-formyl-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• 别名: Benzhydryl 3-formyl-6-oxo-7-[(2-phenylacetyl)amino]-7,7a-dihydro-2H,6H-azeto[2,1-b][1,3]thiazine-4-carboxylate

登记号

• MDL号: MFCD00829197
• PubChem SID: 162067247
• PubChem CID: 2775836

理论计算性质

• Acid pKa: 11.8487425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8640542
• LogD (pH = 7.4): 3.8640406
• Log P: 3.8640542
• 摩尔折射率: 140.4342 cm^3
• 极化性: 54.392303 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false