(benzylsulfamoyl)[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amine

• ChemBase编号: 696702
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: S(=O)(=O)(NCc1c(nc(cc1C)C)OC)NCc1ccccc1
• Canonical SMILES: COc1nc(C)cc(c1CNS(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C16H21N3O3S/c1-12-9-13(2)19-16(22-3)15(12)11-18-23(20,21)17-10-14-7-5-4-6-8-14/h4-9,17-18H,10-11H2,1-3H3
• InChIKey: FQQQBYFMRHUMOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amine
• IUPAC传统名: (benzylsulfamoyl)[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amine
• 别名: N-benzyl-N'-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.167804
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7426645
• LogD (pH = 7.4): 1.7679014
• Log P: 1.7688998
• 摩尔折射率: 90.1127 cm^3
• 极化性: 35.595074 Å^3
• 极化表面积: 80.32 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: 2.45
• LOG S: -3.74
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5