(benzylsulfamoyl)[(2-methylphenyl)(pyridin-4-yl)methyl]amine

• ChemBase编号: 599915
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: S(=O)(=O)(NC(c1c(C)cccc1)c1ccncc1)NCc1ccccc1
• Canonical SMILES: Cc1ccccc1C(c1ccncc1)NS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C20H21N3O2S/c1-16-7-5-6-10-19(16)20(18-11-13-21-14-12-18)23-26(24,25)22-15-17-8-3-2-4-9-17/h2-14,20,22-23H,15H2,1H3
• InChIKey: QUVSDFBRLAHWKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[(2-methylphenyl)(pyridin-4-yl)methyl]amine
• IUPAC传统名: (benzylsulfamoyl)[(2-methylphenyl)(pyridin-4-yl)methyl]amine
• 别名: N-benzyl-N'-[(2-methylphenyl)(pyridin-4-yl)methyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.189176
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8789506
• LogD (pH = 7.4): 2.9827979
• Log P: 2.9849837
• 摩尔折射率: 103.0273 cm^3
• 极化性: 40.892612 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -3.24
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5