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

• ChemBase编号: 766539
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(c(onc1C)C)CC(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: O=C(Cc1c(C)noc1C)NCc1cccnc1n1ccnc1
• InChI: InChI=1S/C16H17N5O2/c1-11-14(12(2)23-20-11)8-15(22)19-9-13-4-3-5-18-16(13)21-7-6-17-10-21/h3-7,10H,8-9H2,1-2H3,(H,19,22)
• InChIKey: WQSWCAQLPJXWLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(3,5-dimethylisoxazol-4-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.678914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13655917
• LogD (pH = 7.4): 0.5637562
• Log P: 0.5876272
• 摩尔折射率: 95.9853 cm^3
• 极化性: 31.710293 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.28
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5