N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 789261
• 分子式: C23H21N5O3
• 平均质量: 415.44454
• 单一同位素质量: 415.16443956
• SMILES: c1(nc(c(o1)C)CNC(=O)c1c[nH]nc1)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1c[nH]nc1)Cc1ccccc1
• InChI: InChI=1S/C23H21N5O3/c1-15-20(14-24-22(30)17-12-25-26-13-17)28-23(31-15)18-9-5-6-10-19(18)27-21(29)11-16-7-3-2-4-8-16/h2-10,12-13H,11,14H2,1H3,(H,24,30)(H,25,26)(H,27,29)
• InChIKey: BJCHHWNJISJLKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-1H-pyrazole-4-carboxamide
• 别名: N-[(5-methyl-2-{2-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.006787
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3958077
• LogD (pH = 7.4): 2.3854346
• Log P: 2.3959644
• 摩尔折射率: 128.3565 cm^3
• 极化性: 43.909744 Å^3
• 极化表面积: 112.91 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: 3
• Log P: 1.49
• LOG S: -6.19
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 7