2-[N-(3-fluorophenyl)methanesulfonamido]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide

• ChemBase编号: 373372
• 分子式: C15H17FN4O3S
• 平均质量: 352.3838832
• 单一同位素质量: 352.10053964
• SMILES: S(=O)(=O)(N(CC(=O)N(Cc1nccnc1)C)c1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)N(S(=O)(=O)C)CC(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C15H17FN4O3S/c1-19(10-13-9-17-6-7-18-13)15(21)11-20(24(2,22)23)14-5-3-4-12(16)8-14/h3-9H,10-11H2,1-2H3
• InChIKey: NUINHKFPRJTDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(3-fluorophenyl)methanesulfonamido]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[N-(3-fluorophenyl)methanesulfonamido]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
• 别名: 2-[(3-fluorophenyl)(methylsulfonyl)amino]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.857622
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.79824686
• LogD (pH = 7.4): -0.79824406
• Log P: -0.798244
• 摩尔折射率: 85.3311 cm^3
• 极化性: 33.628086 Å^3
• 极化表面积: 83.47 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: 0
• Log P: 0.35
• LOG S: -3.38
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 5