2-[N-(4-methylphenyl)methanesulfonamido]-N-[(5-methylpyrazin-2-yl)methyl]acetamide

• ChemBase编号: 751960
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: S(=O)(=O)(N(CC(=O)NCc1ncc(nc1)C)c1ccc(cc1)C)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1ccc(cc1)C)NCc1ncc(nc1)C
• InChI: InChI=1S/C16H20N4O3S/c1-12-4-6-15(7-5-12)20(24(3,22)23)11-16(21)19-10-14-9-17-13(2)8-18-14/h4-9H,10-11H2,1-3H3,(H,19,21)
• InChIKey: QDXPOIOMINHOBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(4-methylphenyl)methanesulfonamido]-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• IUPAC传统名: 2-[N-(4-methylphenyl)methanesulfonamido]-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• 别名: 2-[(4-methylphenyl)(methylsulfonyl)amino]-N-[(5-methylpyrazin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.042159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5198456
• LogD (pH = 7.4): -0.51983154
• Log P: -0.51983047
• 摩尔折射率: 89.8507 cm^3
• 极化性: 35.57209 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: 0.78
• LOG S: -2.41
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5