4-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1H-imidazol-2-yl}pyridine

• ChemBase编号: 758553
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: c1(Cn2c(ncc2)c2ccncc2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1Cn1ccnc1c1ccncc1)C
• InChI: InChI=1S/C14H14N4O/c1-10-13(11(2)19-17-10)9-18-8-7-16-14(18)12-3-5-15-6-4-12/h3-8H,9H2,1-2H3
• InChIKey: AHLFIOZIFYEAEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1H-imidazol-2-yl}pyridine
• IUPAC传统名: 4-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl}pyridine
• 别名: 4-{1-[(3,5-dimethylisoxazol-4-yl)methyl]-1H-imidazol-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7480136
• LogD (pH = 7.4): 1.2881234
• Log P: 1.3054997
• 摩尔折射率: 82.65 cm^3
• 极化性: 27.370613 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.74
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3