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

• ChemBase编号: 601063
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)c1onc(c1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1onc(c1)C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C16H24N4O3/c1-6-20-13(4)14(12(3)17-20)10-19(7-8-22-5)16(21)15-9-11(2)18-23-15/h9H,6-8,10H2,1-5H3
• InChIKey: DFVTZSKYQGQJQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47831258
• LogD (pH = 7.4): 0.4802276
• Log P: 0.48025206
• 摩尔折射率: 99.8901 cm^3
• 极化性: 32.561672 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: -0.24
• LOG S: -2.64
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7