2-(3-hydroxyphenyl)-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 651395
• 分子式: C17H16F3NO2
• 平均质量: 323.3096496
• 单一同位素质量: 323.11331342
• SMILES: C(c1c(CN(C(=O)Cc2cc(O)ccc2)C)cccc1)(F)(F)F
• Canonical SMILES: Oc1cccc(c1)CC(=O)N(Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C17H16F3NO2/c1-21(16(23)10-12-5-4-7-14(22)9-12)11-13-6-2-3-8-15(13)17(18,19)20/h2-9,22H,10-11H2,1H3
• InChIKey: GDOHUYDRJCXAEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(3-hydroxyphenyl)-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-(3-hydroxyphenyl)-N-methyl-N-[2-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.438061
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.55011
• LogD (pH = 7.4): 3.5462227
• Log P: 3.55016
• 摩尔折射率: 81.5484 cm^3
• 极化性: 30.13764 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.21
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4