3-[methyl(pyrazin-2-ylmethyl)sulfamoyl]-N-(2-methylbutyl)benzamide

• ChemBase编号: 494429
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N(Cc1nccnc1)C)c1cc(C(=O)NCC(CC)C)ccc1
• Canonical SMILES: CCC(CNC(=O)c1cccc(c1)S(=O)(=O)N(Cc1cnccn1)C)C
• InChI: InChI=1S/C18H24N4O3S/c1-4-14(2)11-21-18(23)15-6-5-7-17(10-15)26(24,25)22(3)13-16-12-19-8-9-20-16/h5-10,12,14H,4,11,13H2,1-3H3,(H,21,23)
• InChIKey: BIDLIALCDRCUBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl(pyrazin-2-ylmethyl)sulfamoyl]-N-(2-methylbutyl)benzamide
• IUPAC传统名: 3-[methyl(pyrazin-2-ylmethyl)sulfamoyl]-N-(2-methylbutyl)benzamide
• 别名: N-(2-methylbutyl)-3-{[methyl(pyrazin-2-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.007878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1604141
• LogD (pH = 7.4): 1.160417
• Log P: 1.1604171
• 摩尔折射率: 100.1062 cm^3
• 极化性: 39.147003 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.41
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 7