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

• ChemBase编号: 428332
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2nc(no2)c2occc2)CCC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCCN(C1)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C20H21N5O2/c1-13-5-2-7-15-18(13)23-19(21-15)14-6-3-9-25(11-14)12-17-22-20(24-27-17)16-8-4-10-26-16/h2,4-5,7-8,10,14H,3,6,9,11-12H2,1H3,(H,21,23)
• InChIKey: IUEXSUNISZJDTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole
• 别名: 2-(1-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.759934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0900968
• LogD (pH = 7.4): 3.2248454
• Log P: 3.7012181
• 摩尔折射率: 112.3804 cm^3
• 极化性: 40.036728 Å^3
• 极化表面积: 83.98 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: 1
• Log P: 3.25
• LOG S: -3.62
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4