N,N-dimethyl-2-[methyl({[4-(methylsulfamoyl)phenyl]methyl})amino]propanamide

• ChemBase编号: 676159
• 分子式: C14H23N3O3S
• 平均质量: 313.41572
• 单一同位素质量: 313.14601261
• SMILES: S(=O)(=O)(c1ccc(CN(C(C(=O)N(C)C)C)C)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN(C(C(=O)N(C)C)C)C
• InChI: InChI=1S/C14H23N3O3S/c1-11(14(18)16(3)4)17(5)10-12-6-8-13(9-7-12)21(19,20)15-2/h6-9,11,15H,10H2,1-5H3
• InChIKey: VMHZGIWTKYPVAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[methyl({[4-(methylsulfamoyl)phenyl]methyl})amino]propanamide
• IUPAC传统名: N,N-dimethyl-2-[methyl({[4-(methylsulfamoyl)phenyl]methyl})amino]propanamide
• 别名: N~1~,N~1~,N~2~-trimethyl-N~2~-{4-[(methylamino)sulfonyl]benzyl}alaninamide

理论计算性质

JChem

• Acid pKa: 10.175793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.184656
• LogD (pH = 7.4): 0.25072134
• Log P: 0.43150648
• 摩尔折射率: 83.8494 cm^3
• 极化性: 33.079845 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.43
• LOG S: -1.85
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5