2-(dimethyl-1,2-oxazol-4-yl)-N-[3-(methylsulfamoyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 619842
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c1(C2N(C(=O)Nc3cc(S(=O)(=O)NC)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C17H22N4O4S/c1-11-16(12(2)25-20-11)15-8-5-9-21(15)17(22)19-13-6-4-7-14(10-13)26(23,24)18-3/h4,6-7,10,15,18H,5,8-9H2,1-3H3,(H,19,22)
• InChIKey: ICLKKMKQFGQIMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[3-(methylsulfamoyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[3-(methylsulfamoyl)phenyl]pyrrolidine-1-carboxamide
• 别名: 2-(3,5-dimethylisoxazol-4-yl)-N-{3-[(methylamino)sulfonyl]phenyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.032267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0399325
• LogD (pH = 7.4): 1.0390874
• Log P: 1.0399841
• 摩尔折射率: 99.4527 cm^3
• 极化性: 37.443157 Å^3
• 极化表面积: 104.54 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: 2
• Log P: 0.21
• LOG S: -3.45
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 3