N-ethyl-N-methyl-3-{[(5-methylpyrazin-2-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 485696
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: S(=O)(=O)(NCc1ncc(nc1)C)c1cc(C(=O)N(CC)C)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)NCc1cnc(cn1)C)C
• InChI: InChI=1S/C16H20N4O3S/c1-4-20(3)16(21)13-6-5-7-15(8-13)24(22,23)19-11-14-10-17-12(2)9-18-14/h5-10,19H,4,11H2,1-3H3
• InChIKey: VRVYTQDLYDEIBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-3-{[(5-methylpyrazin-2-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-ethyl-N-methyl-3-{[(5-methylpyrazin-2-yl)methyl]sulfamoyl}benzamide
• 别名: N-ethyl-N-methyl-3-({[(5-methylpyrazin-2-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.862343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.040308323
• LogD (pH = 7.4): -0.041601244
• Log P: -0.040276647
• 摩尔折射率: 91.1011 cm^3
• 极化性: 35.404556 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: -0.14
• LOG S: -2.93
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5