N-ethyl-N-methyl-3-{[1-(pyrazin-2-yl)propan-2-yl]sulfamoyl}benzamide

• ChemBase编号: 344749
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(NC(Cc1nccnc1)C)c1cc(C(=O)N(CC)C)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)NC(Cc1cnccn1)C)C
• InChI: InChI=1S/C17H22N4O3S/c1-4-21(3)17(22)14-6-5-7-16(11-14)25(23,24)20-13(2)10-15-12-18-8-9-19-15/h5-9,11-13,20H,4,10H2,1-3H3
• InChIKey: YZGDAYONNUYJSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-3-{[1-(pyrazin-2-yl)propan-2-yl]sulfamoyl}benzamide
• IUPAC传统名: N-ethyl-N-methyl-3-{[1-(pyrazin-2-yl)propan-2-yl]sulfamoyl}benzamide
• 别名: N-ethyl-N-methyl-3-{[(1-methyl-2-pyrazin-2-ylethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.871363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48192015
• LogD (pH = 7.4): 0.48064366
• Log P: 0.48194095
• 摩尔折射率: 95.6278 cm^3
• 极化性: 37.313488 Å^3
• 极化表面积: 92.26 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: 1
• Log P: 0.16
• LOG S: -3.29
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6