N-methyl-N-[(3-methylpyridin-2-yl)methyl]-4-sulfamoylbenzamide

• ChemBase编号: 430210
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2ncccc2C)C)cc1)N
• Canonical SMILES: CN(C(=O)c1ccc(cc1)S(=O)(=O)N)Cc1ncccc1C
• InChI: InChI=1S/C15H17N3O3S/c1-11-4-3-9-17-14(11)10-18(2)15(19)12-5-7-13(8-6-12)22(16,20)21/h3-9H,10H2,1-2H3,(H2,16,20,21)
• InChIKey: OEWKQADLISVNOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-2-yl)methyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-methyl-N-[(3-methylpyridin-2-yl)methyl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.943154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9219042
• LogD (pH = 7.4): 0.9770924
• Log P: 0.97896296
• 摩尔折射率: 84.0624 cm^3
• 极化性: 32.6024 Å^3
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -1.32
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 4