N-[2-(dimethylsulfamoyl)ethyl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase编号: 745964
• 分子式: C13H18N6O3S
• 平均质量: 338.38542
• 单一同位素质量: 338.11610947
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Cc1ccc(n2nnnc2)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1cnnn1)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H18N6O3S/c1-18(2)23(21,22)8-7-14-13(20)9-11-3-5-12(6-4-11)19-10-15-16-17-19/h3-6,10H,7-9H2,1-2H3,(H,14,20)
• InChIKey: GWBMXPFACYYMIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-2-[4-(1H-tetrazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.972619
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0420812
• LogD (pH = 7.4): -1.0420812
• Log P: -1.0420812
• 摩尔折射率: 87.0345 cm^3
• 极化性: 33.306545 Å^3
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.4
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 6