N-[2-(dimethylsulfamoyl)ethyl]-3-acetamidobenzamide

• ChemBase编号: 366325
• 分子式: C13H19N3O4S
• 平均质量: 313.37266
• 单一同位素质量: 313.1096271
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H19N3O4S/c1-10(17)15-12-6-4-5-11(9-12)13(18)14-7-8-21(19,20)16(2)3/h4-6,9H,7-8H2,1-3H3,(H,14,18)(H,15,17)
• InChIKey: UDSITHQBQYOUMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-3-acetamidobenzamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-3-acetamidobenzamide
• 别名: 3-(acetylamino)-N-{2-[(dimethylamino)sulfonyl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.908263
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.82196075
• LogD (pH = 7.4): -0.8219607
• Log P: -0.82196057
• 摩尔折射率: 80.9112 cm^3
• 极化性: 30.806025 Å^3
• 极化表面积: 95.58 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: 4
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.79
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5