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

• ChemBase编号: 557609
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(noc(c1)C)C1N(Cc2nc3c([nH]2)cccc3)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H20N4O/c1-12-10-15(20-22-12)16-8-4-5-9-21(16)11-17-18-13-6-2-3-7-14(13)19-17/h2-3,6-7,10,16H,4-5,8-9,11H2,1H3,(H,18,19)
• InChIKey: HFMDIJNIFVDVEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.54
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.57

JChem

• 摩尔折射率: 85.4076 cm^3
• 极化性: 33.834225 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.479895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1161056
• LogD (pH = 7.4): 2.6907113
• Log P: 2.7064414