3-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}-5-(oxolan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 696185
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(c2c(ccs2)C)n(ccn1)CCc1nc(on1)C1OCCC1
• Canonical SMILES: Cc1ccsc1c1nccn1CCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H18N4O2S/c1-11-5-10-23-14(11)15-17-6-8-20(15)7-4-13-18-16(22-19-13)12-3-2-9-21-12/h5-6,8,10,12H,2-4,7,9H2,1H3
• InChIKey: ZAYKSARFLRFYNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}-5-(oxolan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-{2-[2-(3-methylthiophen-2-yl)imidazol-1-yl]ethyl}-5-(oxolan-2-yl)-1,2,4-oxadiazole
• 别名: 3-{2-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]ethyl}-5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6985333
• LogD (pH = 7.4): 2.9740264
• Log P: 2.9793
• 摩尔折射率: 98.5614 cm^3
• 极化性: 33.426857 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.55
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5