N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 698738
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(cc(no1)C(C)C)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C17H18N4O2/c1-12(2)14-9-16(23-20-14)17(22)19-10-13-5-3-4-6-15(13)21-8-7-18-11-21/h3-9,11-12H,10H2,1-2H3,(H,19,22)
• InChIKey: AMUZLNPCILIELN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-3-isopropyl-1,2-oxazole-5-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-3-isopropylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.432365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7198218
• LogD (pH = 7.4): 2.1622295
• Log P: 2.1946385
• 摩尔折射率: 97.7065 cm^3
• 极化性: 33.117676 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.92
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5