4-[2-methyl-5-(4-nitrophenyl)-1,3-oxazol-4-yl]benzene-1-sulfonyl azide

• ChemBase编号: 83432
• 分子式: C16H11N5O5S
• 平均质量: 385.35404
• 单一同位素质量: 385.04808948
• SMILES: S(=O)(=O)(c1ccc(cc1)c1c(c2ccc(cc2)[N+](=O)[O-])oc(n1)C)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=NS(=O)(=O)c1ccc(cc1)c1nc(oc1c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C16H11N5O5S/c1-10-18-15(11-4-8-14(9-5-11)27(24,25)20-19-17)16(26-10)12-2-6-13(7-3-12)21(22)23/h2-9H,1H3
• InChIKey: NWEZFFGKELLGLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-5-(4-nitrophenyl)-1,3-oxazol-4-yl]benzene-1-sulfonyl azide
• IUPAC传统名: 4-[2-methyl-5-(4-nitrophenyl)-1,3-oxazol-4-yl]benzenesulfonyl azide
• 别名: 1-({4-[2-methyl-5-(4-nitrophenyl)-1,3-oxazol-4-yl]phenyl}sulphonyl)triaza-1,2-dien-2-ium

登记号

• MDL号: MFCD00101035
• PubChem SID: 162070550
• PubChem CID: 2780283

理论计算性质

• Acid pKa: 3.5502636
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.7167988
• LogD (pH = 7.4): 2.7153764
• Log P: 2.8294036
• 摩尔折射率: 95.0257 cm^3
• 极化性: 38.26654 Å^3
• 极化表面积: 135.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true