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

• ChemBase编号: 685628
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: n1c(onc1c1ncccc1)C(n1c(c2oc(cc2)C)ncc1)C
• Canonical SMILES: Cc1ccc(o1)c1nccn1C(c1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C17H15N5O2/c1-11-6-7-14(23-11)16-19-9-10-22(16)12(2)17-20-15(21-24-17)13-5-3-4-8-18-13/h3-10,12H,1-2H3
• InChIKey: DKYQFZXPNVUCJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 2-(5-{1-[2-(5-methylfuran-2-yl)imidazol-1-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 2-(5-{1-[2-(5-methyl-2-furyl)-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): 2.9777331
• LogD (pH = 7.4): 3.0609794
• Log P: 3.062169
• 摩尔折射率: 108.4835 cm^3
• 极化性: 33.751892 Å^3
• 极化表面积: 82.77 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: 6
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.09
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4