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

• ChemBase编号: 496841
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)C1COCC1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)C1COCC1
• InChI: InChI=1S/C18H21N3O3/c1-23-14-4-2-3-12(9-14)17-19-15-5-7-21(10-16(15)20-17)18(22)13-6-8-24-11-13/h2-4,9,13H,5-8,10-11H2,1H3,(H,19,20)
• InChIKey: VHPYRJCQQWGRJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.679173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6188159
• LogD (pH = 7.4): 0.83156675
• Log P: 0.8351705
• 摩尔折射率: 100.1625 cm^3
• 极化性: 35.099636 Å^3
• 极化表面积: 67.45 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: 1.22
• LOG S: -2.63
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3