N-{3-[(benzylsulfamoyl)amino]propyl}-N-methylaniline

• ChemBase编号: 414093
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCCN(c1ccccc1)C
• Canonical SMILES: CN(c1ccccc1)CCCNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C17H23N3O2S/c1-20(17-11-6-3-7-12-17)14-8-13-18-23(21,22)19-15-16-9-4-2-5-10-16/h2-7,9-12,18-19H,8,13-15H2,1H3
• InChIKey: SNEDRLAPDFYUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(benzylsulfamoyl)amino]propyl}-N-methylaniline
• IUPAC传统名: N-{3-[(benzylsulfamoyl)amino]propyl}-N-methylaniline
• 别名: N-benzyl-N'-{3-[methyl(phenyl)amino]propyl}sulfamide

理论计算性质

JChem

• Acid pKa: 10.996232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8832668
• LogD (pH = 7.4): 2.1455262
• Log P: 2.150246
• 摩尔折射率: 94.6306 cm^3
• 极化性: 37.103355 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.27
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7