4-(hydroxymethyl)-5-methyl-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 437676
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(c(c(on1)C)CO)C(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: OCc1c(C)onc1C(=O)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C17H18N4O3/c1-12-14(11-22)16(20-24-12)17(23)19-15(10-21-9-5-8-18-21)13-6-3-2-4-7-13/h2-9,15,22H,10-11H2,1H3,(H,19,23)
• InChIKey: YMLVAZOASIUANN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-5-methyl-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 4-(hydroxymethyl)-5-methyl-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 4-(hydroxymethyl)-5-methyl-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.357901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2438595
• LogD (pH = 7.4): 1.2439847
• Log P: 1.2439905
• 摩尔折射率: 100.3439 cm^3
• 极化性: 33.091698 Å^3
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.95
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6