2-(oxolan-2-yl)-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 460757
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: n1(c(nc2c1cccc2)C1OCCC1)Cc1nc(no1)c1sccc1
• Canonical SMILES: C1COC(C1)c1nc2c(n1Cc1onc(n1)c1cccs1)cccc2
• InChI: InChI=1S/C18H16N4O2S/c1-2-6-13-12(5-1)19-18(14-7-3-9-23-14)22(13)11-16-20-17(21-24-16)15-8-4-10-25-15/h1-2,4-6,8,10,14H,3,7,9,11H2
• InChIKey: GRZWJETZEPVLAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-yl)-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-(oxolan-2-yl)-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-benzodiazole
• 别名: 2-(tetrahydro-2-furanyl)-1-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7345169
• LogD (pH = 7.4): 3.7706413
• Log P: 3.7711232
• 摩尔折射率: 104.9023 cm^3
• 极化性: 37.38811 Å^3
• 极化表面积: 65.97 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: 3.64
• LOG S: -4.88
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4