4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-sulfonamide

• ChemBase编号: 755300
• 分子式: C15H19ClN4O3S
• 平均质量: 370.85436
• 单一同位素质量: 370.08663917
• SMILES: S(=O)(=O)(N1CCN(Cc2nc(oc2C)c2cc(Cl)ccc2)CC1)N
• Canonical SMILES: Clc1cccc(c1)c1oc(c(n1)CN1CCN(CC1)S(=O)(=O)N)C
• InChI: InChI=1S/C15H19ClN4O3S/c1-11-14(10-19-5-7-20(8-6-19)24(17,21)22)18-15(23-11)12-3-2-4-13(16)9-12/h2-4,9H,5-8,10H2,1H3,(H2,17,21,22)
• InChIKey: CLGHEVFTHKKNKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.418276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6520492
• LogD (pH = 7.4): 0.87559795
• Log P: 0.8793804
• 摩尔折射率: 102.541 cm^3
• 极化性: 37.10724 Å^3
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.83
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 3