4-(cyclobutylsulfamoyl)-N-[2-(pyrazin-2-yl)ethyl]benzamide

• ChemBase编号: 773831
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S(=O)(=O)(NC1CCC1)c1ccc(C(=O)NCCc2nccnc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1CCC1)NCCc1nccnc1
• InChI: InChI=1S/C17H20N4O3S/c22-17(20-9-8-15-12-18-10-11-19-15)13-4-6-16(7-5-13)25(23,24)21-14-2-1-3-14/h4-7,10-12,14,21H,1-3,8-9H2,(H,20,22)
• InChIKey: ULUOUTJMYQVOMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclobutylsulfamoyl)-N-[2-(pyrazin-2-yl)ethyl]benzamide
• IUPAC传统名: 4-(cyclobutylsulfamoyl)-N-[2-(pyrazin-2-yl)ethyl]benzamide
• 别名: 4-[(cyclobutylamino)sulfonyl]-N-[2-(2-pyrazinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.8888445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3949949
• LogD (pH = 7.4): 0.3937689
• Log P: 0.3950151
• 摩尔折射率: 93.3759 cm^3
• 极化性: 36.59623 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.26
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6