2-[(benzylsulfamoyl)amino]-N,N-dimethyl-2-phenylacetamide

• ChemBase编号: 504082
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: S(=O)(=O)(NC(C(=O)N(C)C)c1ccccc1)NCc1ccccc1
• Canonical SMILES: CN(C(=O)C(c1ccccc1)NS(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C17H21N3O3S/c1-20(2)17(21)16(15-11-7-4-8-12-15)19-24(22,23)18-13-14-9-5-3-6-10-14/h3-12,16,18-19H,13H2,1-2H3
• InChIKey: WQHGFFBDHIQITO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(benzylsulfamoyl)amino]-N,N-dimethyl-2-phenylacetamide
• IUPAC传统名: 2-[(benzylsulfamoyl)amino]-N,N-dimethyl-2-phenylacetamide
• 别名: 2-{[(benzylamino)sulfonyl]amino}-N,N-dimethyl-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 9.329686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2352866
• LogD (pH = 7.4): 1.2308489
• Log P: 1.2353436
• 摩尔折射率: 93.3057 cm^3
• 极化性: 37.170837 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.22
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5