2-(dimethylamino)-N-[2-(dimethylsulfamoyl)ethyl]-2-(3-fluorophenyl)acetamide

• ChemBase编号: 547983
• 分子式: C14H22FN3O3S
• 平均质量: 331.4061832
• 单一同位素质量: 331.1365908
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCS(=O)(=O)N(C)C)C
• InChI: InChI=1S/C14H22FN3O3S/c1-17(2)13(11-6-5-7-12(15)10-11)14(19)16-8-9-22(20,21)18(3)4/h5-7,10,13H,8-9H2,1-4H3,(H,16,19)
• InChIKey: ZRFSZQLDPPYVCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(dimethylsulfamoyl)ethyl]-2-(3-fluorophenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(dimethylsulfamoyl)ethyl]-2-(3-fluorophenyl)acetamide
• 别名: 2-(dimethylamino)-N-{2-[(dimethylamino)sulfonyl]ethyl}-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.380179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3618664
• LogD (pH = 7.4): -0.063800246
• Log P: 0.05678446
• 摩尔折射率: 83.381 cm^3
• 极化性: 32.838036 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.36
• LOG S: -2.78
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6