2-hydroxy-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 314125
• 分子式: C17H18F3NO3S
• 平均质量: 373.3899296
• 单一同位素质量: 373.0959491
• SMILES: C(=O)(N(Cc1sccc1)CCOC)C(c1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: COCCN(C(=O)C(c1ccc(cc1)C(F)(F)F)O)Cc1cccs1
• InChI: InChI=1S/C17H18F3NO3S/c1-24-9-8-21(11-14-3-2-10-25-14)16(23)15(22)12-4-6-13(7-5-12)17(18,19)20/h2-7,10,15,22H,8-9,11H2,1H3
• InChIKey: RHGJFRIRLBEAPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: 2-hydroxy-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
• 别名: 2-hydroxy-N-(2-methoxyethyl)-N-(2-thienylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.4156475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0044725
• LogD (pH = 7.4): 3.0044684
• Log P: 3.0044727
• 摩尔折射率: 88.8391 cm^3
• 极化性: 33.326714 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.81
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7