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

• ChemBase编号: 577496
• 分子式: C11H19N3O4S
• 平均质量: 289.35126
• 单一同位素质量: 289.1096271
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cc(no1)C(C)C
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C11H19N3O4S/c1-8(2)9-7-10(18-13-9)11(15)12-5-6-19(16,17)14(3)4/h7-8H,5-6H2,1-4H3,(H,12,15)
• InChIKey: YCWRHYHSWRRTHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.440344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4002332
• LogD (pH = 7.4): -0.40026718
• Log P: -0.4002321
• 摩尔折射率: 71.1606 cm^3
• 极化性: 27.432817 Å^3
• 极化表面积: 92.51 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: 1
• Log P: -0.22
• LOG S: -2.43
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5