N-(3-methylbutan-2-yl)-3-{[2-(pyridin-4-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 691370
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(C(C)C)C)ccc1)NCCc1ccncc1
• Canonical SMILES: CC(C(NC(=O)c1cccc(c1)S(=O)(=O)NCCc1ccncc1)C)C
• InChI: InChI=1S/C19H25N3O3S/c1-14(2)15(3)22-19(23)17-5-4-6-18(13-17)26(24,25)21-12-9-16-7-10-20-11-8-16/h4-8,10-11,13-15,21H,9,12H2,1-3H3,(H,22,23)
• InChIKey: OHDMICWIGPJDQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylbutan-2-yl)-3-{[2-(pyridin-4-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-(3-methylbutan-2-yl)-3-{[2-(pyridin-4-yl)ethyl]sulfamoyl}benzamide
• 别名: N-(1,2-dimethylpropyl)-3-{[(2-pyridin-4-ylethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.882954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2173069
• LogD (pH = 7.4): 2.3306098
• Log P: 2.333609
• 摩尔折射率: 102.4614 cm^3
• 极化性: 40.02334 Å^3
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -2.75
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 7