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

• ChemBase编号: 355006
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C2c3c([nH]cn3)CCN2CCOCc2ccccc2)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C1N(CCOCc2ccccc2)CCc2c1nc[nH]2
• InChI: InChI=1S/C19H22N4O2/c1-14-11-17(25-22-14)19-18-16(20-13-21-18)7-8-23(19)9-10-24-12-15-5-3-2-4-6-15/h2-6,11,13,19H,7-10,12H2,1H3,(H,20,21)
• InChIKey: UXDIFLMCKWFFCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.912578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74538344
• LogD (pH = 7.4): 1.5861667
• Log P: 1.6386763
• 摩尔折射率: 96.2558 cm^3
• 极化性: 36.525787 Å^3
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.47
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 6