2-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxo-N-phenylacetamide

• ChemBase编号: 567191
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)C(=O)Nc1ccccc1)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H20N4O3/c1-28-16-9-7-14(8-10-16)19-23-17-11-12-25(13-18(17)24-19)21(27)20(26)22-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: VGDZAEDBKOPQBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxo-N-phenylacetamide
• IUPAC传统名: 2-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxo-N-phenylacetamide
• 别名: 2-[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-2-oxo-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 11.152377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8353591
• LogD (pH = 7.4): 2.0920498
• Log P: 2.096722
• 摩尔折射率: 116.239 cm^3
• 极化性: 40.396053 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 1.9
• LOG S: -3.57
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4