N-[1-(4-methanesulfonylphenyl)propyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 590154
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: c1(noc(c1)C(C)C)C(=O)NC(c1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)NC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C17H22N2O4S/c1-5-14(12-6-8-13(9-7-12)24(4,21)22)18-17(20)15-10-16(11(2)3)23-19-15/h6-11,14H,5H2,1-4H3,(H,18,20)
• InChIKey: HHSLTUZMMNBXAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)propyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-[1-(4-methanesulfonylphenyl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-{1-[4-(methylsulfonyl)phenyl]propyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.436156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3888934
• LogD (pH = 7.4): 2.38889
• Log P: 2.3888936
• 摩尔折射率: 92.8074 cm^3
• 极化性: 35.737614 Å^3
• 极化表面积: 89.27 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.87
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6