3-benzyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 526605
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: C1(ON=C(C1)Cc1ccccc1)C(=O)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNC(=O)C1ON=C(C1)Cc1ccccc1
• InChI: InChI=1S/C16H18N4O2/c1-20-11-13(10-18-20)9-17-16(21)15-8-14(19-22-15)7-12-5-3-2-4-6-12/h2-6,10-11,15H,7-9H2,1H3,(H,17,21)
• InChIKey: CCVXPZZQIMLOAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-benzyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-benzyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.662866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5205326
• LogD (pH = 7.4): 1.5253462
• Log P: 1.5254081
• 摩尔折射率: 93.4258 cm^3
• 极化性: 31.44528 Å^3
• 极化表面积: 68.51 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.29
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 5