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

• ChemBase编号: 398942
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: n1c(noc1Cn1c(c2sc(cc2)C2OCCC2)ncc1)c1cnccc1
• Canonical SMILES: C1COC(C1)c1ccc(s1)c1nccn1Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H17N5O2S/c1-3-13(11-20-7-1)18-22-17(26-23-18)12-24-9-8-21-19(24)16-6-5-15(27-16)14-4-2-10-25-14/h1,3,5-9,11,14H,2,4,10,12H2
• InChIKey: VKEWHKMYZABRKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.750881
• LogD (pH = 7.4): 2.9951239
• Log P: 2.999498
• 摩尔折射率: 122.2733 cm^3
• 极化性: 39.2676 Å^3
• 极化表面积: 78.86 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: 6
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.84
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 5