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

• ChemBase编号: 856177
• 分子式: C16H17F3N2O2S
• 平均质量: 358.3785896
• 单一同位素质量: 358.09628345
• SMILES: C(c1cc(C(CNC(=O)CCc2c(ncs2)C)O)ccc1)(F)(F)F
• Canonical SMILES: O=C(CCc1scnc1C)NCC(c1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C16H17F3N2O2S/c1-10-14(24-9-21-10)5-6-15(23)20-8-13(22)11-3-2-4-12(7-11)16(17,18)19/h2-4,7,9,13,22H,5-6,8H2,1H3,(H,20,23)
• InChIKey: QHNWMBBJAUJDSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.522129
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3665519
• LogD (pH = 7.4): 2.3668807
• Log P: 2.3668852
• 摩尔折射率: 84.9723 cm^3
• 极化性: 31.688635 Å^3
• 极化表面积: 62.22 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: 2
• Log P: 1.57
• LOG S: -3.15
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7