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

• ChemBase编号: 659779
• 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)CC1COCC1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)CC1COCC1
• InChI: InChI=1S/C18H23N3O2/c1-22-15-4-2-3-14(9-15)18-19-16-5-7-21(11-17(16)20-18)10-13-6-8-23-12-13/h2-4,9,13H,5-8,10-12H2,1H3,(H,19,20)
• InChIKey: AKETVTAQCDXNSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.192563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0792627
• LogD (pH = 7.4): 0.7644635
• Log P: 1.4947065
• 摩尔折射率: 100.4893 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.1
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4