3-(methanesulfonylmethyl)-5-(1-phenylcyclopentyl)-1,2,4-oxadiazole

• ChemBase编号: 851178
• 分子式: C15H18N2O3S
• 平均质量: 306.38002
• 单一同位素质量: 306.10381345
• SMILES: n1c(onc1CS(=O)(=O)C)C1(c2ccccc2)CCCC1
• Canonical SMILES: CS(=O)(=O)Cc1noc(n1)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C15H18N2O3S/c1-21(18,19)11-13-16-14(20-17-13)15(9-5-6-10-15)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3
• InChIKey: QMMRTLNQZUWYFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methanesulfonylmethyl)-5-(1-phenylcyclopentyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(methanesulfonylmethyl)-5-(1-phenylcyclopentyl)-1,2,4-oxadiazole
• 别名: 3-[(methylsulfonyl)methyl]-5-(1-phenylcyclopentyl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 15.376478
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7056534
• LogD (pH = 7.4): 2.7056534
• Log P: 2.7056534
• 摩尔折射率: 91.1557 cm^3
• 极化性: 31.31239 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 4