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

• ChemBase编号: 560666
• 分子式: C17H15N5OS
• 平均质量: 337.3989
• 单一同位素质量: 337.09973113
• SMILES: n1c(onc1c1ncccc1)C(n1c(c2c(ccs2)C)ncc1)C
• Canonical SMILES: Cc1ccsc1c1nccn1C(c1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C17H15N5OS/c1-11-6-10-24-14(11)16-19-8-9-22(16)12(2)17-20-15(21-23-17)13-5-3-4-7-18-13/h3-10,12H,1-2H3
• InChIKey: BNASKBVFZBSVEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7445374
• LogD (pH = 7.4): 3.9851334
• Log P: 3.9894857
• 摩尔折射率: 112.874 cm^3
• 极化性: 35.53102 Å^3
• 极化表面积: 69.63 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: 2.62
• LOG S: -3.9
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4