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

• ChemBase编号: 400085
• 分子式: C25H25N5O3
• 平均质量: 443.4977
• 单一同位素质量: 443.19573969
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cc(n2nc(cc2C)C)ccc1)c1c(NC(=O)C)cccc1
• Canonical SMILES: CC(=O)Nc1ccccc1c1oc(c(n1)CNC(=O)c1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C25H25N5O3/c1-15-12-16(2)30(29-15)20-9-7-8-19(13-20)24(32)26-14-23-17(3)33-25(28-23)21-10-5-6-11-22(21)27-18(4)31/h5-13H,14H2,1-4H3,(H,26,32)(H,27,31)
• InChIKey: COZDQLHSVPOOML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8666315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6728735
• LogD (pH = 7.4): 2.6741724
• Log P: 2.6741905
• 摩尔折射率: 138.0501 cm^3
• 极化性: 48.096478 Å^3
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.1
• LOG S: -7.3
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 6