N-[2-(methylsulfamoyl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 447383
• 分子式: C10H17N3O4S
• 平均质量: 275.32468
• 单一同位素质量: 275.09397704
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C10H17N3O4S/c1-7(2)9-6-8(13-17-9)10(14)12-4-5-18(15,16)11-3/h6-7,11H,4-5H2,1-3H3,(H,12,14)
• InChIKey: HJUVKKNHXCUTBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfamoyl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-[2-(methylsulfamoyl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-{2-[(methylamino)sulfonyl]ethyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.612181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44589505
• LogD (pH = 7.4): -0.44591832
• Log P: -0.44589472
• 摩尔折射率: 66.3668 cm^3
• 极化性: 25.61677 Å^3
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.8
• LOG S: -1.83
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 5