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

• ChemBase编号: 701109
• 分子式: C16H20FN3OS2
• 平均质量: 353.4779032
• 单一同位素质量: 353.1031825
• SMILES: n1c(csc1CSC)CNC(=O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C16H20FN3OS2/c1-20(2)15(11-4-6-12(17)7-5-11)16(21)18-8-13-9-23-14(19-13)10-22-3/h4-7,9,15H,8,10H2,1-3H3,(H,18,21)
• InChIKey: ORSGZFIUQFXORT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.514316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84250677
• LogD (pH = 7.4): 2.215804
• Log P: 2.3653948
• 摩尔折射率: 93.5856 cm^3
• 极化性: 36.063313 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.0
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7