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

• ChemBase编号: 514160
• 分子式: C17H22ClN3O3S
• 平均质量: 383.89288
• 单一同位素质量: 383.10704026
• SMILES: c1(nc(c(o1)C)CN1CCC(NS(=O)(=O)C)CC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)NS(=O)(=O)C)c1ccccc1Cl
• InChI: InChI=1S/C17H22ClN3O3S/c1-12-16(19-17(24-12)14-5-3-4-6-15(14)18)11-21-9-7-13(8-10-21)20-25(2,22)23/h3-6,13,20H,7-11H2,1-2H3
• InChIKey: UYHKRVJTHFXVEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.531852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.058966115
• LogD (pH = 7.4): 1.1871266
• Log P: 1.2914454
• 摩尔折射率: 108.2706 cm^3
• 极化性: 39.261673 Å^3
• 极化表面积: 75.44 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.57
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4