2-methoxy-N-{2-methyl-3-[2-(pyridin-4-yl)-1H-imidazol-1-yl]phenyl}acetamide

• ChemBase编号: 753828
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: n1(c(ncc1)c1ccncc1)c1c(c(NC(=O)COC)ccc1)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)n1ccnc1c1ccncc1
• InChI: InChI=1S/C18H18N4O2/c1-13-15(21-17(23)12-24-2)4-3-5-16(13)22-11-10-20-18(22)14-6-8-19-9-7-14/h3-11H,12H2,1-2H3,(H,21,23)
• InChIKey: NPTISMWYPJIEFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{2-methyl-3-[2-(pyridin-4-yl)-1H-imidazol-1-yl]phenyl}acetamide
• IUPAC传统名: 2-methoxy-N-{2-methyl-3-[2-(pyridin-4-yl)imidazol-1-yl]phenyl}acetamide
• 别名: 2-methoxy-N-[2-methyl-3-(2-pyridin-4-yl-1H-imidazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.000449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7184334
• LogD (pH = 7.4): 2.1113143
• Log P: 2.1205184
• 摩尔折射率: 113.3087 cm^3
• 极化性: 35.96241 Å^3
• 极化表面积: 69.04 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: 2.33
• LOG S: -3.54
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5