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

• ChemBase编号: 775976
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c12c(noc1CCN(C2)Cc1ncc[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C17H18N4O2/c1-22-13-4-2-3-12(9-13)17-14-10-21(8-5-15(14)23-20-17)11-16-18-6-7-19-16/h2-4,6-7,9H,5,8,10-11H2,1H3,(H,18,19)
• InChIKey: OMFVHCCGOOWLBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole
• IUPAC传统名: 2-{[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole
• 别名: 5-(1H-imidazol-2-ylmethyl)-3-(3-methoxyphenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.618196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72377205
• LogD (pH = 7.4): 1.5213135
• Log P: 1.5649501
• 摩尔折射率: 87.462 cm^3
• 极化性: 34.268295 Å^3
• 极化表面积: 67.18 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: 1.73
• LOG S: -2.3
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 3