2-{4-[3-methoxy-5-(trifluoromethyl)phenyl]phenyl}-N,N-dimethylacetamide

• ChemBase编号: 720893
• 分子式: C18H18F3NO2
• 平均质量: 337.3362296
• 单一同位素质量: 337.12896348
• SMILES: C(c1cc(c2ccc(CC(=O)N(C)C)cc2)cc(c1)OC)(F)(F)F
• Canonical SMILES: COc1cc(cc(c1)C(F)(F)F)c1ccc(cc1)CC(=O)N(C)C
• InChI: InChI=1S/C18H18F3NO2/c1-22(2)17(23)8-12-4-6-13(7-5-12)14-9-15(18(19,20)21)11-16(10-14)24-3/h4-7,9-11H,8H2,1-3H3
• InChIKey: JGXBKUSAPVFCQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-methoxy-5-(trifluoromethyl)phenyl]phenyl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{4-[3-methoxy-5-(trifluoromethyl)phenyl]phenyl}-N,N-dimethylacetamide
• 别名: 2-[3'-methoxy-5'-(trifluoromethyl)biphenyl-4-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6188061
• LogD (pH = 7.4): 3.6188061
• Log P: 3.6188061
• 摩尔折射率: 86.5543 cm^3
• 极化性: 33.306957 Å^3
• 极化表面积: 29.54 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: 0
• Log P: 3.95
• LOG S: -5.03
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5