5-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropyl]-3-(methanesulfonylmethyl)-1,2,4-oxadiazole

• ChemBase编号: 510415
• 分子式: C13H16N2O3S2
• 平均质量: 312.40774
• 单一同位素质量: 312.06023438
• SMILES: C1(c2nc(no2)CS(=O)(=O)C)(C(C1)(C)C)c1sccc1
• Canonical SMILES: CS(=O)(=O)Cc1noc(n1)C1(CC1(C)C)c1cccs1
• InChI: InChI=1S/C13H16N2O3S2/c1-12(2)8-13(12,9-5-4-6-19-9)11-14-10(15-18-11)7-20(3,16)17/h4-6H,7-8H2,1-3H3
• InChIKey: LTFHUSYDYBEDQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropyl]-3-(methanesulfonylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropyl]-3-(methanesulfonylmethyl)-1,2,4-oxadiazole
• 别名: 5-[2,2-dimethyl-1-(2-thienyl)cyclopropyl]-3-[(methylsulfonyl)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 15.367275
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.445387
• LogD (pH = 7.4): 2.445387
• Log P: 2.445387
• 摩尔折射率: 87.8673 cm^3
• 极化性: 30.045399 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: 1.07
• LOG S: -2.39
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 4