1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(3-methylphenoxy)ethan-1-one

• ChemBase编号: 794268
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)C(=O)COc1cc(ccc1)C
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)COc1cccc(c1)C
• InChI: InChI=1S/C22H23N3O3/c1-15-5-3-8-18(11-15)28-14-21(26)25-10-9-19-20(13-25)24-22(23-19)16-6-4-7-17(12-16)27-2/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,23,24)
• InChIKey: SMOBGSMSQIYKNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(3-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(3-methylphenoxy)ethanone
• 别名: 2-(3-methoxyphenyl)-5-[(3-methylphenoxy)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.679152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.516806
• LogD (pH = 7.4): 2.7295473
• Log P: 2.733151
• 摩尔折射率: 117.1701 cm^3
• 极化性: 41.642963 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.75
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5