3-(methanesulfonylmethyl)-5-{[4-(propan-2-yl)phenyl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 576256
• 分子式: C14H18N2O3S
• 平均质量: 294.36932
• 单一同位素质量: 294.10381345
• SMILES: n1c(noc1Cc1ccc(cc1)C(C)C)CS(=O)(=O)C
• Canonical SMILES: CC(c1ccc(cc1)Cc1onc(n1)CS(=O)(=O)C)C
• InChI: InChI=1S/C14H18N2O3S/c1-10(2)12-6-4-11(5-7-12)8-14-15-13(16-19-14)9-20(3,17)18/h4-7,10H,8-9H2,1-3H3
• InChIKey: XAUDBGNFONPPLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methanesulfonylmethyl)-5-{[4-(propan-2-yl)phenyl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-[(4-isopropylphenyl)methyl]-3-(methanesulfonylmethyl)-1,2,4-oxadiazole
• 别名: 5-(4-isopropylbenzyl)-3-[(methylsulfonyl)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 15.390621
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4370105
• LogD (pH = 7.4): 2.4370105
• Log P: 2.4370105
• 摩尔折射率: 78.3768 cm^3
• 极化性: 30.122366 Å^3
• 极化表面积: 73.06 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: 1.12
• LOG S: -2.3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 5