3-[methyl(1,3-thiazol-2-ylmethyl)sulfamoyl]-N-(pyridin-3-yl)benzamide

• ChemBase编号: 427752
• 分子式: C17H16N4O3S2
• 平均质量: 388.46394
• 单一同位素质量: 388.06638239
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc(C(=O)Nc2cnccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(Cc1nccs1)C)Nc1cccnc1
• InChI: InChI=1S/C17H16N4O3S2/c1-21(12-16-19-8-9-25-16)26(23,24)15-6-2-4-13(10-15)17(22)20-14-5-3-7-18-11-14/h2-11H,12H2,1H3,(H,20,22)
• InChIKey: XDQOBFADWDKFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl(1,3-thiazol-2-ylmethyl)sulfamoyl]-N-(pyridin-3-yl)benzamide
• IUPAC传统名: 3-[methyl(1,3-thiazol-2-ylmethyl)sulfamoyl]-N-(pyridin-3-yl)benzamide
• 别名: 3-{[methyl(1,3-thiazol-2-ylmethyl)amino]sulfonyl}-N-pyridin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.264344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3294454
• LogD (pH = 7.4): 1.3569018
• Log P: 1.3572735
• 摩尔折射率: 100.5339 cm^3
• 极化性: 38.425903 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.2
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5