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

• ChemBase编号: 368707
• 分子式: C17H14N4O
• 平均质量: 290.31926
• 单一同位素质量: 290.11676109
• SMILES: c1(n(Cc2onc(c2)C)ccn1)c1nc2c(cc1)cccc2
• Canonical SMILES: Cc1noc(c1)Cn1ccnc1c1ccc2c(n1)cccc2
• InChI: InChI=1S/C17H14N4O/c1-12-10-14(22-20-12)11-21-9-8-18-17(21)16-7-6-13-4-2-3-5-15(13)19-16/h2-10H,11H2,1H3
• InChIKey: UNJVHFHUACZIKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.785235
• LogD (pH = 7.4): 2.7870932
• Log P: 2.787117
• 摩尔折射率: 93.084 cm^3
• 极化性: 33.148457 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: 1.88
• LOG S: -2.92
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3