3,5-dimethyl-4-({2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1,2-oxazole

• ChemBase编号: 498984
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(Cc1c(onc1C)C)C2
• Canonical SMILES: Cc1onc(c1CN1CCc2c(C1)nc([nH]2)c1ccccc1)C
• InChI: InChI=1S/C18H20N4O/c1-12-15(13(2)23-21-12)10-22-9-8-16-17(11-22)20-18(19-16)14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3,(H,19,20)
• InChIKey: BBDDTRNFHQSKSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-({2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-({2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1,2-oxazole
• 别名: 5-[(3,5-dimethylisoxazol-4-yl)methyl]-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.256067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.886478
• LogD (pH = 7.4): 1.9813684
• Log P: 2.0535529
• 摩尔折射率: 101.2282 cm^3
• 极化性: 34.58814 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.09
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3