3-(4-methyl-1,3-thiazol-5-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 631393
• 分子式: C15H15F3N2OS
• 平均质量: 328.3526096
• 单一同位素质量: 328.08571877
• SMILES: C(c1c(CNC(=O)CCc2c(ncs2)C)cccc1)(F)(F)F
• Canonical SMILES: O=C(CCc1scnc1C)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H15F3N2OS/c1-10-13(22-9-20-10)6-7-14(21)19-8-11-4-2-3-5-12(11)15(16,17)18/h2-5,9H,6-8H2,1H3,(H,19,21)
• InChIKey: IOXJFUQUEURDNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.594012
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.996887
• LogD (pH = 7.4): 2.9972157
• Log P: 2.9972203
• 摩尔折射率: 79.0098 cm^3
• 极化性: 29.18002 Å^3
• 极化表面积: 41.99 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: 1
• Log P: 2.12
• LOG S: -3.4
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6