N'-(2,4-dimethylphenyl)-N-[2-(dimethylsulfamoyl)ethyl]ethanediamide

• ChemBase编号: 402959
• 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)C(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H21N3O4S/c1-10-5-6-12(11(2)9-10)16-14(19)13(18)15-7-8-22(20,21)17(3)4/h5-6,9H,7-8H2,1-4H3,(H,15,18)(H,16,19)
• InChIKey: IYXYFKCZTZMYCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,4-dimethylphenyl)-N-[2-(dimethylsulfamoyl)ethyl]ethanediamide
• IUPAC传统名: N'-(2,4-dimethylphenyl)-N-[2-(dimethylsulfamoyl)ethyl]ethanediamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-N'-(2,4-dimethylphenyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 11.49468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50689304
• LogD (pH = 7.4): 0.5068607
• Log P: 0.50689346
• 摩尔折射率: 85.5323 cm^3
• 极化性: 32.6959 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: 1.3
• LOG S: -2.7
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5