6-(2-fluoro-5-methoxyphenyl)-N,N-dimethylpyridine-2-carboxamide

• ChemBase编号: 613696
• 分子式: C15H15FN2O2
• 平均质量: 274.2902032
• 单一同位素质量: 274.11175595
• SMILES: n1c(c2c(ccc(c2)OC)F)cccc1C(=O)N(C)C
• Canonical SMILES: COc1ccc(c(c1)c1cccc(n1)C(=O)N(C)C)F
• InChI: InChI=1S/C15H15FN2O2/c1-18(2)15(19)14-6-4-5-13(17-14)11-9-10(20-3)7-8-12(11)16/h4-9H,1-3H3
• InChIKey: FMDAAQUDYYRLRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluoro-5-methoxyphenyl)-N,N-dimethylpyridine-2-carboxamide
• IUPAC传统名: 6-(2-fluoro-5-methoxyphenyl)-N,N-dimethylpyridine-2-carboxamide
• 别名: 6-(2-fluoro-5-methoxyphenyl)-N,N-dimethylpyridine-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4575222
• LogD (pH = 7.4): 2.4575224
• Log P: 2.4575224
• 摩尔折射率: 73.8447 cm^3
• 极化性: 29.074755 Å^3
• 极化表面积: 42.43 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.74
• 极化表面积: 42.43 Å^2