4-(4-chlorophenyl)-N-{[2-(3-acetamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}butanamide

• ChemBase编号: 579678
• 分子式: C23H24ClN3O3
• 平均质量: 425.90796
• 单一同位素质量: 425.15061932
• SMILES: n1c(oc(c1CNC(=O)CCCc1ccc(Cl)cc1)C)c1cc(NC(=O)C)ccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1cccc(c1)NC(=O)C)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C23H24ClN3O3/c1-15-21(14-25-22(29)8-3-5-17-9-11-19(24)12-10-17)27-23(30-15)18-6-4-7-20(13-18)26-16(2)28/h4,6-7,9-13H,3,5,8,14H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: UGIGZRUVOWGJIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.899891
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7307835
• LogD (pH = 7.4): 3.7307878
• Log P: 3.730788
• 摩尔折射率: 128.0054 cm^3
• 极化性: 45.101517 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.32
• LOG S: -6.68
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 8