2-(3-chloro-5-fluorophenyl)-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 505028
• 分子式: C14H12ClFN2O
• 平均质量: 278.7092832
• 单一同位素质量: 278.06221891
• SMILES: c1(C(=O)N(C)C)c(c2cc(cc(c2)Cl)F)nccc1
• Canonical SMILES: Fc1cc(Cl)cc(c1)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C14H12ClFN2O/c1-18(2)14(19)12-4-3-5-17-13(12)9-6-10(15)8-11(16)7-9/h3-8H,1-2H3
• InChIKey: NJSOSHYWNJVNNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-5-fluorophenyl)-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-(3-chloro-5-fluorophenyl)-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-(3-chloro-5-fluorophenyl)-N,N-dimethylnicotinamide

理论计算性质

Provided by Chembridge

• Log P: 1.02
• LOG S: -2.1
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0

JChem

• 摩尔折射率: 72.5583 cm^3
• 极化性: 28.430267 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8314586
• LogD (pH = 7.4): 2.8333638
• Log P: 2.833388