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

• ChemBase编号: 511460
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(c2c(CNC(=O)Cc3c(cc(cc3)OC)OC)cccn2)cncc1
• Canonical SMILES: COc1cc(OC)ccc1CC(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C19H20N4O3/c1-25-16-6-5-14(17(11-16)26-2)10-18(24)22-12-15-4-3-7-21-19(15)23-9-8-20-13-23/h3-9,11,13H,10,12H2,1-2H3,(H,22,24)
• InChIKey: TWUOIEKJRGRCHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.965356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1257871
• LogD (pH = 7.4): 1.5529374
• Log P: 1.5768077
• 摩尔折射率: 107.7285 cm^3
• 极化性: 37.21201 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.37
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7