N-methyl-5-phenyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,2-oxazole-4-carboxamide

• ChemBase编号: 740591
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(C(=O)N(Cc2cn(nc2)C(C)C)C)c(onc1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1cnoc1c1ccccc1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C18H20N4O2/c1-13(2)22-12-14(9-19-22)11-21(3)18(23)16-10-20-24-17(16)15-7-5-4-6-8-15/h4-10,12-13H,11H2,1-3H3
• InChIKey: OMTANSMUXFBGAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-phenyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(1-isopropylpyrazol-4-yl)methyl]-N-methyl-5-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methyl-5-phenylisoxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1286557
• LogD (pH = 7.4): 2.1287253
• Log P: 2.1287262
• 摩尔折射率: 104.0689 cm^3
• 极化性: 35.63115 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.0
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5