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

• ChemBase编号: 511187
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)C(=O)COc1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)COc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-26-16-9-7-15(8-10-16)21-22-18-11-12-24(13-19(18)23-21)20(25)14-27-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,22,23)
• InChIKey: DMFFAGLSQOVMEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-phenoxyethan-1-one
• IUPAC传统名: 1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-phenoxyethanone
• 别名: 2-(4-methoxyphenyl)-5-(phenoxyacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.804577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9582523
• LogD (pH = 7.4): 2.2151113
• Log P: 2.2197294
• 摩尔折射率: 112.1289 cm^3
• 极化性: 39.874935 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: 2.82
• LOG S: -4.26
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5