3-(cyclobutylsulfamoyl)-N-methyl-N-(pyrazin-2-ylmethyl)benzamide

• ChemBase编号: 740496
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S(=O)(=O)(NC1CCC1)c1cc(C(=O)N(Cc2nccnc2)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NC1CCC1)Cc1cnccn1
• InChI: InChI=1S/C17H20N4O3S/c1-21(12-15-11-18-8-9-19-15)17(22)13-4-2-7-16(10-13)25(23,24)20-14-5-3-6-14/h2,4,7-11,14,20H,3,5-6,12H2,1H3
• InChIKey: SJBUAZDLGHQLGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclobutylsulfamoyl)-N-methyl-N-(pyrazin-2-ylmethyl)benzamide
• IUPAC传统名: 3-(cyclobutylsulfamoyl)-N-methyl-N-(pyrazin-2-ylmethyl)benzamide
• 别名: 3-[(cyclobutylamino)sulfonyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.871175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38165915
• LogD (pH = 7.4): 0.3803806
• Log P: 0.38167843
• 摩尔折射率: 93.5732 cm^3
• 极化性: 36.5941 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: -0.2
• LOG S: -2.97
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5