N-(3,5-dimethylphenyl)-3-{[2-(dimethylsulfamoyl)ethyl]amino}propanamide

• ChemBase编号: 746795
• 分子式: C15H25N3O3S
• 平均质量: 327.4423
• 单一同位素质量: 327.16166268
• SMILES: S(=O)(=O)(N(C)C)CCNCCC(=O)Nc1cc(cc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)cc(c1)C)CCNCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H25N3O3S/c1-12-9-13(2)11-14(10-12)17-15(19)5-6-16-7-8-22(20,21)18(3)4/h9-11,16H,5-8H2,1-4H3,(H,17,19)
• InChIKey: HPKCRXBIZITFFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-3-{[2-(dimethylsulfamoyl)ethyl]amino}propanamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-3-{[2-(dimethylsulfamoyl)ethyl]amino}propanamide
• 别名: 3-({2-[(dimethylamino)sulfonyl]ethyl}amino)-N-(3,5-dimethylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.172909
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7707368
• LogD (pH = 7.4): -0.0497329
• Log P: 0.87602913
• 摩尔折射率: 89.8522 cm^3
• 极化性: 34.796265 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.24
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7