2-[3-methoxy-5-(trifluoromethyl)phenyl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 540917
• 分子式: C16H15F3N2O2
• 平均质量: 324.2977096
• 单一同位素质量: 324.10856239
• SMILES: c1(C(=O)N(C)C)c(c2cc(C(F)(F)F)cc(c2)OC)nccc1
• Canonical SMILES: COc1cc(cc(c1)C(F)(F)F)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C16H15F3N2O2/c1-21(2)15(22)13-5-4-6-20-14(13)10-7-11(16(17,18)19)9-12(8-10)23-3/h4-9H,1-3H3
• InChIKey: ALBYNTYHBVMGRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methoxy-5-(trifluoromethyl)phenyl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-[3-methoxy-5-(trifluoromethyl)phenyl]-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-[3-methoxy-5-(trifluoromethyl)phenyl]-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8046656
• LogD (pH = 7.4): 2.8067915
• Log P: 2.8068187
• 摩尔折射率: 79.974 cm^3
• 极化性: 30.437124 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.36
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4