5-[5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-3-phenyl-1,2-oxazole

• ChemBase编号: 757182
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2occc2)cc(no1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(c1)C1N(CCc2c1nc[nH]2)Cc1ccco1
• InChI: InChI=1S/C20H18N4O2/c1-2-5-14(6-3-1)17-11-18(26-23-17)20-19-16(21-13-22-19)8-9-24(20)12-15-7-4-10-25-15/h1-7,10-11,13,20H,8-9,12H2,(H,21,22)
• InChIKey: ZFWKNXDGXPSQHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-3-phenyl-1,2-oxazole
• IUPAC传统名: 5-[5-(furan-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-3-phenyl-1,2-oxazole
• 别名: 5-(2-furylmethyl)-4-(3-phenylisoxazol-5-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

Provided by Chembridge

• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -1.61

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.9123535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7693257
• LogD (pH = 7.4): 2.5965598
• Log P: 2.647604
• 摩尔折射率: 97.7759 cm^3
• 极化性: 38.2047 Å^3
• 极化表面积: 71.09 Å^2