N-[2-(dimethylsulfamoyl)ethyl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 489239
• 分子式: C14H19N5O4S
• 平均质量: 353.39676
• 单一同位素质量: 353.11577511
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)CCc1nc(no1)c1ccncc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccncc1)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H19N5O4S/c1-19(2)24(21,22)10-9-16-12(20)3-4-13-17-14(18-23-13)11-5-7-15-8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,16,20)
• InChIKey: YQAXPXOLLMMLMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.786763
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5817329
• LogD (pH = 7.4): -0.5811837
• Log P: -0.5811767
• 摩尔折射率: 97.9963 cm^3
• 极化性: 34.342133 Å^3
• 极化表面积: 118.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.07
• 极化表面积: 118.29 Å^2
• 可自由旋转的化学键: 7