N,5-dimethyl-2-phenyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-imidazole-4-carboxamide

• ChemBase编号: 835980
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1nc([nH]c1C)c1ccccc1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C21H19N5O2/c1-14-19(24-20(23-14)15-7-4-3-5-8-15)21(27)26(2)13-17-11-18(25-28-17)16-9-6-10-22-12-16/h3-12H,13H2,1-2H3,(H,23,24)
• InChIKey: MONDDXLFLFCZIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-2-phenyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-imidazole-4-carboxamide
• IUPAC传统名: N,5-dimethyl-2-phenyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-imidazole-4-carboxamide
• 别名: N,5-dimethyl-2-phenyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-1H-imidazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.15
• 极化表面积: 87.91 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.566805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5651715
• LogD (pH = 7.4): 2.586829
• Log P: 2.587373
• 摩尔折射率: 116.3033 cm^3
• 极化性: 41.32958 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5