5-(5-methyl-4-phenylthiophen-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 631720
• 分子式: C17H16N2O2S
• 平均质量: 312.38614
• 单一同位素质量: 312.09324876
• SMILES: c1(c2nc(no2)C2COCC2)c(c(sc1)C)c1ccccc1
• Canonical SMILES: Cc1scc(c1c1ccccc1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C17H16N2O2S/c1-11-15(12-5-3-2-4-6-12)14(10-22-11)17-18-16(19-21-17)13-7-8-20-9-13/h2-6,10,13H,7-9H2,1H3
• InChIKey: CFZYDDLTHCGXLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methyl-4-phenylthiophen-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(5-methyl-4-phenylthiophen-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(5-methyl-4-phenyl-3-thienyl)-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): 4.45479
• LogD (pH = 7.4): 4.4547906
• Log P: 4.4547906
• 摩尔折射率: 97.6941 cm^3
• 极化性: 34.34419 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: 3.33
• LOG S: -4.32
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3