6-(2,4-difluorophenyl)-N,N-dimethylpyridine-2-carboxamide

• ChemBase编号: 453455
• 分子式: C14H12F2N2O
• 平均质量: 262.2546864
• 单一同位素质量: 262.09176945
• SMILES: n1c(C(=O)N(C)C)cccc1c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1cccc(n1)C(=O)N(C)C
• InChI: InChI=1S/C14H12F2N2O/c1-18(2)14(19)13-5-3-4-12(17-13)10-7-6-9(15)8-11(10)16/h3-8H,1-2H3
• InChIKey: SEIZNVUERISCCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,4-difluorophenyl)-N,N-dimethylpyridine-2-carboxamide
• IUPAC传统名: 6-(2,4-difluorophenyl)-N,N-dimethylpyridine-2-carboxamide
• 别名: 6-(2,4-difluorophenyl)-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): 2.7578952
• LogD (pH = 7.4): 2.7578957
• Log P: 2.7578957
• 摩尔折射率: 67.5979 cm^3
• 极化性: 26.232655 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: 1.93
• LOG S: -2.76
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2