4-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]piperazine-2-carboxylic acid

• ChemBase编号: 597399
• 分子式: C16H19N3O5S
• 平均质量: 365.40416
• 单一同位素质量: 365.10454172
• SMILES: S(=O)(=O)(N1CC(C(=O)O)NCC1)c1cc(c2oc(nc2)C)ccc1C
• Canonical SMILES: OC(=O)C1NCCN(C1)S(=O)(=O)c1cc(ccc1C)c1cnc(o1)C
• InChI: InChI=1S/C16H19N3O5S/c1-10-3-4-12(14-8-18-11(2)24-14)7-15(10)25(22,23)19-6-5-17-13(9-19)16(20)21/h3-4,7-8,13,17H,5-6,9H2,1-2H3,(H,20,21)
• InChIKey: RZEFRJKCESKKBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]piperazine-2-carboxylic acid
• 别名: 4-{[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl}piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.149722
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0949142
• LogD (pH = 7.4): -2.4177988
• Log P: -2.0904906
• 摩尔折射率: 89.7996 cm^3
• 极化性: 36.63598 Å^3
• 极化表面积: 112.74 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: 7
• 质子供体: 2
• Log P: 1.31
• LOG S: -5.05
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 3