2-[N-(3-fluorophenyl)methanesulfonamido]-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

• ChemBase编号: 741745
• 分子式: C14H17FN4O3S
• 平均质量: 340.3731832
• 单一同位素质量: 340.10053964
• SMILES: S(=O)(=O)(N(CC(=O)NCCc1nc[nH]c1)c1cc(F)ccc1)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1cccc(c1)F)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H17FN4O3S/c1-23(21,22)19(13-4-2-3-11(15)7-13)9-14(20)17-6-5-12-8-16-10-18-12/h2-4,7-8,10H,5-6,9H2,1H3,(H,16,18)(H,17,20)
• InChIKey: PZBYSMUOXYSAFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(3-fluorophenyl)methanesulfonamido]-N-[2-(1H-imidazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[N-(3-fluorophenyl)methanesulfonamido]-N-[2-(1H-imidazol-4-yl)ethyl]acetamide
• 别名: 2-[(3-fluorophenyl)(methylsulfonyl)amino]-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.063258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2571325
• LogD (pH = 7.4): -0.52005947
• Log P: -0.4680325
• 摩尔折射率: 82.4024 cm^3
• 极化性: 32.25105 Å^3
• 极化表面积: 95.16 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: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.99
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6