N-{[1-(2,5-dimethylbenzenesulfonyl)piperidin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 478595
• 分子式: C19H25N3O4S
• 平均质量: 391.4845
• 单一同位素质量: 391.1565773
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2noc(c2)C)CCC1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)N1CCCC(C1)CNC(=O)c1noc(c1)C)C
• InChI: InChI=1S/C19H25N3O4S/c1-13-6-7-14(2)18(9-13)27(24,25)22-8-4-5-16(12-22)11-20-19(23)17-10-15(3)26-21-17/h6-7,9-10,16H,4-5,8,11-12H2,1-3H3,(H,20,23)
• InChIKey: HRGKALXDFPNVKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,5-dimethylbenzenesulfonyl)piperidin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[1-(2,5-dimethylbenzenesulfonyl)piperidin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-({1-[(2,5-dimethylphenyl)sulfonyl]-3-piperidinyl}methyl)-5-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.430811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3897848
• LogD (pH = 7.4): 2.3897812
• Log P: 2.3897848
• 摩尔折射率: 104.5267 cm^3
• 极化性: 39.696915 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.74
• LOG S: -5.57
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4