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

• ChemBase编号: 772815
• 分子式: C14H17FN4OS
• 平均质量: 308.3743832
• 单一同位素质量: 308.1107104
• SMILES: n1c(scc1CNC(=O)C(c1c(F)cccc1)N(C)C)N
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCc1csc(n1)N)C
• InChI: InChI=1S/C14H17FN4OS/c1-19(2)12(10-5-3-4-6-11(10)15)13(20)17-7-9-8-21-14(16)18-9/h3-6,8,12H,7H2,1-2H3,(H2,16,18)(H,17,20)
• InChIKey: CIPNVYWSDQIZRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.187496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.643568
• LogD (pH = 7.4): 1.4548063
• Log P: 1.4840794
• 摩尔折射率: 80.8384 cm^3
• 极化性: 30.480814 Å^3
• 极化表面积: 71.25 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: 3
• 质子供体: 2
• Log P: 1.2
• LOG S: -1.52
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4