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

• ChemBase编号: 629424
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(n(Cc2noc(c2)C)ccn1)c1nc2c(cc(cc2)OCC)cc1
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)c1nccn1Cc1noc(c1)C
• InChI: InChI=1S/C19H18N4O2/c1-3-24-16-5-7-17-14(11-16)4-6-18(21-17)19-20-8-9-23(19)12-15-10-13(2)25-22-15/h4-11H,3,12H2,1-2H3
• InChIKey: LKGUNPQJPXLQKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-2-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-imidazol-2-yl}quinoline
• IUPAC传统名: 6-ethoxy-2-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl}quinoline
• 别名: 6-ethoxy-2-{1-[(5-methylisoxazol-3-yl)methyl]-1H-imidazol-2-yl}quinoline

理论计算性质

JChem

• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2139373
• LogD (pH = 7.4): 3.2158906
• Log P: 3.2159154
• 摩尔折射率: 104.4543 cm^3
• 极化性: 37.49078 Å^3

Provided by Chembridge

• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.77