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

• ChemBase编号: 759081
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)C1CCOC1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C1COCC1
• InChI: InChI=1S/C17H21N3O2/c1-21-14-4-2-3-12(9-14)17-18-15-5-7-20(10-16(15)19-17)13-6-8-22-11-13/h2-4,9,13H,5-8,10-11H2,1H3,(H,18,19)
• InChIKey: MUMRMVOUVRUCIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.192292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.117707625
• LogD (pH = 7.4): 1.2307806
• Log P: 1.3771579
• 摩尔折射率: 95.5057 cm^3
• 极化性: 33.493988 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: 2.51
• LOG S: -2.52
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3