6-(3-fluoro-4-methylphenyl)-N,N-dimethylpyridine-2-carboxamide

• ChemBase编号: 390205
• 分子式: C15H15FN2O
• 平均质量: 258.2908032
• 单一同位素质量: 258.11684133
• SMILES: n1c(C(=O)N(C)C)cccc1c1cc(c(cc1)C)F
• Canonical SMILES: CN(C(=O)c1cccc(n1)c1ccc(c(c1)F)C)C
• InChI: InChI=1S/C15H15FN2O/c1-10-7-8-11(9-12(10)16)13-5-4-6-14(17-13)15(19)18(2)3/h4-9H,1-3H3
• InChIKey: YGBFOZYPDPEMFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluoro-4-methylphenyl)-N,N-dimethylpyridine-2-carboxamide
• IUPAC传统名: 6-(3-fluoro-4-methylphenyl)-N,N-dimethylpyridine-2-carboxamide
• 别名: 6-(3-fluoro-4-methylphenyl)-N,N-dimethylpyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1286116
• LogD (pH = 7.4): 3.1286151
• Log P: 3.1286151
• 摩尔折射率: 72.4227 cm^3
• 极化性: 28.312397 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.74
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2