5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 667978
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(c2cc(no2)C(=O)N(Cc2c(OCC=C)cccc2)CC)c(n(nc1)C)C
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)c1noc(c1)c1cnn(c1C)C)CC
• InChI: InChI=1S/C21H24N4O3/c1-5-11-27-19-10-8-7-9-16(19)14-25(6-2)21(26)18-12-20(28-23-18)17-13-22-24(4)15(17)3/h5,7-10,12-13H,1,6,11,14H2,2-4H3
• InChIKey: RODDLLDJLKFABT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,5-dimethylpyrazol-4-yl)-N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[2-(allyloxy)benzyl]-5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-ethylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.871054
• LogD (pH = 7.4): 2.8711402
• Log P: 2.8711414
• 摩尔折射率: 120.0537 cm^3
• 极化性: 41.525032 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.4
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 8