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

• ChemBase编号: 833119
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C16H16N4O3/c1-22-10-13-7-12(18-19-13)9-17-16(21)14-8-15(23-20-14)11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,17,21)(H,18,19)
• InChIKey: OGILFSKVIWMKQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.2710912
• 摩尔折射率: 85.3392 cm^3
• 极化性: 32.729046 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.7129965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2710527
• LogD (pH = 7.4): 1.2710705

Provided by Chembridge

• Log P: 0.55
• LOG S: -1.95
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2