2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide

• ChemBase编号: 555005
• 分子式: C14H22FN3O3S
• 平均质量: 331.4061832
• 单一同位素质量: 331.1365908
• SMILES: S(=O)(=O)(N(CCNC(=O)C(c1ccc(cc1)F)N(C)C)C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C14H22FN3O3S/c1-17(2)13(11-5-7-12(15)8-6-11)14(19)16-9-10-18(3)22(4,20)21/h5-8,13H,9-10H2,1-4H3,(H,16,19)
• InChIKey: RKJQOQHBCBKOGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{2-[methyl(methylsulfonyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.379662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6187172
• LogD (pH = 7.4): -0.24512398
• Log P: -0.09540476
• 摩尔折射率: 83.2572 cm^3
• 极化性: 32.838055 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: 0.97
• LOG S: -2.44
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6