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

• ChemBase编号: 731744
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: n1c(noc1C(C)C)Cn1c(ncc1)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CC(c1onc(n1)Cn1ccnc1c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C16H18N4O3S/c1-11(2)16-18-14(19-23-16)10-20-9-8-17-15(20)12-4-6-13(7-5-12)24(3,21)22/h4-9,11H,10H2,1-3H3
• InChIKey: GFXIJKWIHMPTLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.683071
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8367682
• LogD (pH = 7.4): 2.3554704
• Log P: 2.3711271
• 摩尔折射率: 101.3962 cm^3
• 极化性: 35.327873 Å^3
• 极化表面积: 90.88 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: 6
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.42
• 极化表面积: 90.88 Å^2
• 可自由旋转的化学键: 5