2-(4-fluorophenoxy)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]acetamide

• ChemBase编号: 711252
• 分子式: C14H19FN2O5S
• 平均质量: 346.3744632
• 单一同位素质量: 346.09987094
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)COc1ccc(F)cc1)C
• Canonical SMILES: O=C(COc1ccc(cc1)F)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H19FN2O5S/c1-23(19,20)17-6-7-21-13(9-17)8-16-14(18)10-22-12-4-2-11(15)3-5-12/h2-5,13H,6-10H2,1H3,(H,16,18)
• InChIKey: FQNQYWDSAKUBPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxy)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(4-fluorophenoxy)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]acetamide
• 别名: 2-(4-fluorophenoxy)-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.079639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5651625
• LogD (pH = 7.4): -0.56516325
• Log P: -0.5651625
• 摩尔折射率: 80.1771 cm^3
• 极化性: 32.08543 Å^3
• 极化表面积: 84.94 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: 0.41
• LOG S: -2.08
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5