3-{[5-(4-methanesulfonylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,2-oxazole

• ChemBase编号: 849355
• 分子式: C20H17N3O3S
• 平均质量: 379.43228
• 单一同位素质量: 379.09906242
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(S(=O)(=O)C)cc1)Cc1nocc1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1n(cnc1c1ccccc1)Cc1nocc1
• InChI: InChI=1S/C20H17N3O3S/c1-27(24,25)18-9-7-16(8-10-18)20-19(15-5-3-2-4-6-15)21-14-23(20)13-17-11-12-26-22-17/h2-12,14H,13H2,1H3
• InChIKey: KFXKEHRGOQPLAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(4-methanesulfonylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,2-oxazole
• IUPAC传统名: 3-{[5-(4-methanesulfonylphenyl)-4-phenylimidazol-1-yl]methyl}-1,2-oxazole
• 别名: 3-({5-[4-(methylsulfonyl)phenyl]-4-phenyl-1H-imidazol-1-yl}methyl)isoxazole

理论计算性质

JChem

• Acid pKa: 19.69092
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.48566
• LogD (pH = 7.4): 2.6860929
• Log P: 2.689553
• 摩尔折射率: 103.2234 cm^3
• 极化性: 42.354958 Å^3
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.5
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 5