N-[2-(dimethylsulfamoyl)ethyl]-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 675145
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H21N3O4S/c1-11-4-6-12(7-5-11)16-14(19)10-13(18)15-8-9-22(20,21)17(2)3/h4-7H,8-10H2,1-3H3,(H,15,18)(H,16,19)
• InChIKey: PZDPENXUNCYKEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-N'-(4-methylphenyl)propanediamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• 极化性: 32.769936 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.211687
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07389365
• LogD (pH = 7.4): -0.07389431
• Log P: -0.07389364
• 摩尔折射率: 85.0403 cm^3

Provided by Chembridge

• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.35