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

• ChemBase编号: 365892
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1(c2c(CNC(=O)COc3ccc(C(=O)C)cc3)cccn2)cncc1
• Canonical SMILES: O=C(NCc1cccnc1n1cncc1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H18N4O3/c1-14(24)15-4-6-17(7-5-15)26-12-18(25)22-11-16-3-2-8-21-19(16)23-10-9-20-13-23/h2-10,13H,11-12H2,1H3,(H,22,25)
• InChIKey: ZMVTYPHVTWUHTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.55584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6813411
• LogD (pH = 7.4): 1.108491
• Log P: 1.1323615
• 摩尔折射率: 106.4451 cm^3
• 极化性: 36.593384 Å^3
• 极化表面积: 86.11 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: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -3.43
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 7