2-(dimethylamino)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(2-fluorophenyl)acetamide

• ChemBase编号: 395866
• 分子式: C17H22FN3OS
• 平均质量: 335.4394832
• 单一同位素质量: 335.14676156
• SMILES: n1c(c(sc1C)CNC(=O)C(c1c(F)cccc1)N(C)C)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)C(c1ccccc1F)N(C)C)C
• InChI: InChI=1S/C17H22FN3OS/c1-5-14-15(23-11(2)20-14)10-19-17(22)16(21(3)4)12-8-6-7-9-13(12)18/h6-9,16H,5,10H2,1-4H3,(H,19,22)
• InChIKey: DERZNBJTNIRUHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(2-fluorophenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(2-fluorophenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(2-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.760478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8239427
• LogD (pH = 7.4): 2.6058183
• Log P: 2.6346936
• 摩尔折射率: 90.6301 cm^3
• 极化性: 34.670723 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.15
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6