5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 405986
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H19N5O3/c1-15-6-7-18(13-22-15)28-14-19-11-20(25-29-19)21(27)23-12-16-4-2-5-17(10-16)26-9-3-8-24-26/h2-11,13H,12,14H2,1H3,(H,23,27)
• InChIKey: DPAGMJRUAMVRKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-[3-(1H-pyrazol-1-yl)benzyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.152376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7999808
• LogD (pH = 7.4): 2.0053058
• Log P: 2.0087502
• 摩尔折射率: 107.4653 cm^3
• 极化性: 40.64961 Å^3
• 极化表面积: 95.07 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: 7
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.99
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7