2-[(2-propyl-1,3-thiazol-4-yl)formamido]-N-(2,3,4-trifluorophenyl)acetamide

• ChemBase编号: 827769
• 分子式: C15H14F3N3O2S
• 平均质量: 357.3507696
• 单一同位素质量: 357.07588236
• SMILES: c1(nc(sc1)CCC)C(=O)NCC(=O)Nc1c(c(c(cc1)F)F)F
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC(=O)Nc1ccc(c(c1F)F)F
• InChI: InChI=1S/C15H14F3N3O2S/c1-2-3-12-21-10(7-24-12)15(23)19-6-11(22)20-9-5-4-8(16)13(17)14(9)18/h4-5,7H,2-3,6H2,1H3,(H,19,23)(H,20,22)
• InChIKey: CWZSWBZUUXWWGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-propyl-1,3-thiazol-4-yl)formamido]-N-(2,3,4-trifluorophenyl)acetamide
• IUPAC传统名: 2-[(2-propyl-1,3-thiazol-4-yl)formamido]-N-(2,3,4-trifluorophenyl)acetamide
• 别名: N-{2-oxo-2-[(2,3,4-trifluorophenyl)amino]ethyl}-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.434972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7007627
• LogD (pH = 7.4): 2.7007275
• Log P: 2.7007656
• 摩尔折射率: 83.5492 cm^3
• 极化性: 30.250835 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.94
• LOG S: -4.32
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6