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

• ChemBase编号: 757511
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1noc(c1)c1ccccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1noc(c1)c1ccccc1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H24N4O3/c1-14-17(15(2)23(3)21-14)13-24(10-11-26-4)20(25)18-12-19(27-22-18)16-8-6-5-7-9-16/h5-9,12H,10-11,13H2,1-4H3
• InChIKey: QFTVOCYKJRKVHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-phenyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-phenyl-N-[(trimethylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2-methoxyethyl)-5-phenyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0230782
• LogD (pH = 7.4): 2.0251234
• Log P: 2.0251496
• 摩尔折射率: 115.3142 cm^3
• 极化性: 39.852047 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: 0.87
• LOG S: -2.63
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7