3-(2-amino-1,3-thiazol-4-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 786671
• 分子式: C14H14F3N3OS
• 平均质量: 329.3406696
• 单一同位素质量: 329.08096774
• SMILES: n1c(scc1CCC(=O)NCc1c(C(F)(F)F)cccc1)N
• Canonical SMILES: O=C(NCc1ccccc1C(F)(F)F)CCc1csc(n1)N
• InChI: InChI=1S/C14H14F3N3OS/c15-14(16,17)11-4-2-1-3-9(11)7-19-12(21)6-5-10-8-22-13(18)20-10/h1-4,8H,5-7H2,(H2,18,20)(H,19,21)
• InChIKey: AZINGAWXPHKTGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-(2-amino-1,3-thiazol-4-yl)-N-[2-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.572409
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.401531
• LogD (pH = 7.4): 2.4618213
• Log P: 2.4626505
• 摩尔折射率: 78.2301 cm^3
• 极化性: 28.611746 Å^3
• 极化表面积: 68.01 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: 2
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.97
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 6