5-(oxan-4-yl)-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole

• ChemBase编号: 460841
• 分子式: C12H14N2O2S
• 平均质量: 250.31676
• 单一同位素质量: 250.0775987
• SMILES: n1c(onc1Cc1cscc1)C1CCOCC1
• Canonical SMILES: O1CCC(CC1)c1onc(n1)Cc1cscc1
• InChI: InChI=1S/C12H14N2O2S/c1-4-15-5-2-10(1)12-13-11(14-16-12)7-9-3-6-17-8-9/h3,6,8,10H,1-2,4-5,7H2
• InChIKey: PWANFHJSDJCRMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxan-4-yl)-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(oxan-4-yl)-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole
• 别名: 5-(tetrahydro-2H-pyran-4-yl)-3-(3-thienylmethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3615096
• LogD (pH = 7.4): 2.3615098
• Log P: 2.3615098
• 摩尔折射率: 66.3176 cm^3
• 极化性: 24.5977 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.25
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3