(benzylsulfamoyl)[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]methylamine

• ChemBase编号: 593720
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S(=O)(=O)(N(Cc1c(c(c(cn1)C)OC)C)C)NCc1ccccc1
• Canonical SMILES: COc1c(C)cnc(c1C)CN(S(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C17H23N3O3S/c1-13-10-18-16(14(2)17(13)23-4)12-20(3)24(21,22)19-11-15-8-6-5-7-9-15/h5-10,19H,11-12H2,1-4H3
• InChIKey: CLDUPNLZQWZSLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]methylamine
• IUPAC传统名: (benzylsulfamoyl)[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]methylamine
• 别名: N'-benzyl-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 10.918512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9269891
• LogD (pH = 7.4): 1.8076328
• Log P: 1.8616415
• 摩尔折射率: 94.6234 cm^3
• 极化性: 37.43129 Å^3
• 极化表面积: 71.53 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: 2.09
• LOG S: -3.53
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5