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

• ChemBase编号: 681720
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)C1CCOCC1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)C1CCOCC1
• InChI: InChI=1S/C19H23N3O3/c1-24-15-4-2-3-14(11-15)18-20-16-5-8-22(12-17(16)21-18)19(23)13-6-9-25-10-7-13/h2-4,11,13H,5-10,12H2,1H3,(H,20,21)
• InChIKey: KTVXMUONNBZMQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-5-(oxane-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(3-methoxyphenyl)-5-(oxane-4-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(3-methoxyphenyl)-5-(tetrahydro-2H-pyran-4-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): 0.90747684
• LogD (pH = 7.4): 1.1202279
• Log P: 1.1238317
• 摩尔折射率: 104.9175 cm^3
• 极化性: 36.939156 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: 1.6
• LOG S: -3.06
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3