3-(oxolan-3-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-oxadiazole

• ChemBase编号: 419833
• 分子式: C14H16N2O2S
• 平均质量: 276.35404
• 单一同位素质量: 276.09324876
• SMILES: c1(nc(no1)C1COCC1)c1scc2c1CCCC2
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1scc2c1CCCC2
• InChI: InChI=1S/C14H16N2O2S/c1-2-4-11-10(3-1)8-19-12(11)14-15-13(16-18-14)9-5-6-17-7-9/h8-9H,1-7H2
• InChIKey: IUIGDGQFBYAZKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-oxadiazole
• 别名: 5-(4,5,6,7-tetrahydro-2-benzothien-1-yl)-3-(tetrahydrofuran-3-yl)-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): 3.3962202
• LogD (pH = 7.4): 3.3962204
• Log P: 3.3962204
• 摩尔折射率: 84.7679 cm^3
• 极化性: 28.14415 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.79
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 2