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

• ChemBase编号: 647473
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c1(c2n(C(c3cnc(cc3)C)C)ccn2)nc(oc1)C
• Canonical SMILES: Cc1ccc(cn1)C(n1ccnc1c1coc(n1)C)C
• InChI: InChI=1S/C15H16N4O/c1-10-4-5-13(8-17-10)11(2)19-7-6-16-15(19)14-9-20-12(3)18-14/h4-9,11H,1-3H3
• InChIKey: HLHCMIUUYWVXHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0678691
• LogD (pH = 7.4): 1.596488
• Log P: 1.6087744
• 摩尔折射率: 85.2552 cm^3
• 极化性: 29.227598 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: 0.18
• LOG S: -1.32
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3