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

• ChemBase编号: 504579
• 分子式: C17H15ClN4O2
• 平均质量: 342.7796
• 单一同位素质量: 342.08835342
• SMILES: n1(c2c(CNC(=O)COc3c(Cl)cccc3)cccn2)cncc1
• Canonical SMILES: O=C(COc1ccccc1Cl)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C17H15ClN4O2/c18-14-5-1-2-6-15(14)24-11-16(23)21-10-13-4-3-7-20-17(13)22-9-8-19-12-22/h1-9,12H,10-11H2,(H,21,23)
• InChIKey: CQUUTUCKKREMBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.015112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7277383
• LogD (pH = 7.4): 2.1548874
• Log P: 2.1787586
• 摩尔折射率: 100.8471 cm^3
• 极化性: 34.75736 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.02
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6