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

• ChemBase编号: 819156
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(noc(c1)C)C(=O)N(Cc1cn(nc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)c1noc(c1)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C14H20N4O3/c1-4-18-10-12(8-15-18)9-17(5-6-20-3)14(19)13-7-11(2)21-16-13/h7-8,10H,4-6,9H2,1-3H3
• InChIKey: RXNMNKHNUDCKGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6832857
• LogD (pH = 7.4): 0.68336
• Log P: 0.68336093
• 摩尔折射率: 90.4576 cm^3
• 极化性: 29.05736 Å^3
• 极化表面积: 73.39 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: 5
• 质子供体: 0
• Log P: -0.96
• LOG S: -1.82
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7