2-(3-methoxyphenyl)-5-(oxan-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 314298
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)C1COCCC1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C1CCCOC1
• InChI: InChI=1S/C18H23N3O2/c1-22-15-6-2-4-13(10-15)18-19-16-7-8-21(11-17(16)20-18)14-5-3-9-23-12-14/h2,4,6,10,14H,3,5,7-9,11-12H2,1H3,(H,19,20)
• InChIKey: TYQFIPOWELNIQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-5-(oxan-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(3-methoxyphenyl)-5-(oxan-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(3-methoxyphenyl)-5-(tetrahydro-2H-pyran-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.192295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1255103
• LogD (pH = 7.4): 1.6464032
• Log P: 1.8945206
• 摩尔折射率: 100.1503 cm^3
• 极化性: 35.337013 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.28
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3