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

• ChemBase编号: 540272
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)Cc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CN1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC
• InChI: InChI=1S/C19H22N4O2/c1-3-14-10-16(25-22-14)11-23-9-8-17-18(12-23)21-19(20-17)13-4-6-15(24-2)7-5-13/h4-7,10H,3,8-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: FEUNROIPPSAJPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.324006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4235944
• LogD (pH = 7.4): 2.2790504
• Log P: 2.3168573
• 摩尔折射率: 107.0461 cm^3
• 极化性: 37.17793 Å^3
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.51
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 5