4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]benzamide

• ChemBase编号: 367612
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2nc(oc2)c2ccccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C22H20N4O2/c1-15-12-16(2)26(25-15)20-10-8-17(9-11-20)21(27)23-13-19-14-28-22(24-19)18-6-4-3-5-7-18/h3-12,14H,13H2,1-2H3,(H,23,27)
• InChIKey: JZIJNSFDQWHZCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.122703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2356033
• LogD (pH = 7.4): 3.2369022
• Log P: 3.236919
• 摩尔折射率: 118.0374 cm^3
• 极化性: 41.45412 Å^3
• 极化表面积: 72.95 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: 1
• Log P: 3.91
• LOG S: -5.25
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5