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

• ChemBase编号: 468096
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C19H15N5O2/c25-19(16-11-17(26-23-16)14-5-2-1-3-6-14)22-12-15-7-4-8-21-18(15)24-10-9-20-13-24/h1-11,13H,12H2,(H,22,25)
• InChIKey: QERCQKHXOSAMCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.65923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.778588
• LogD (pH = 7.4): 2.2057347
• Log P: 2.229607
• 摩尔折射率: 106.8344 cm^3
• 极化性: 37.05812 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: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -5.59
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5