5-ethyl-4-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2-oxazole

• ChemBase编号: 789487
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2ccc(cc2)OC)c(onc1)CC
• Canonical SMILES: CCc1oncc1C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC
• InChI: InChI=1S/C19H20N4O3/c1-3-17-14(10-20-26-17)19(24)23-9-8-15-16(11-23)22-18(21-15)12-4-6-13(25-2)7-5-12/h4-7,10H,3,8-9,11H2,1-2H3,(H,21,22)
• InChIKey: WUTYLSZSINECFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2-oxazole
• IUPAC传统名: 5-ethyl-4-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2-oxazole
• 别名: 5-[(5-ethylisoxazol-4-yl)carbonyl]-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.80445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3822447
• LogD (pH = 7.4): 1.6390135
• Log P: 1.6436296
• 摩尔折射率: 107.953 cm^3
• 极化性: 36.75108 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.62
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4