N-{[6-(2-fluoro-5-methoxyphenyl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 546980
• 分子式: C15H15FN2O2
• 平均质量: 274.2902032
• 单一同位素质量: 274.11175595
• SMILES: c1(c2ncc(CNC(=O)C)cc2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1ccc(cn1)CNC(=O)C)F
• InChI: InChI=1S/C15H15FN2O2/c1-10(19)17-8-11-3-6-15(18-9-11)13-7-12(20-2)4-5-14(13)16/h3-7,9H,8H2,1-2H3,(H,17,19)
• InChIKey: PRDCPSKAZCPKLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(2-fluoro-5-methoxyphenyl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[6-(2-fluoro-5-methoxyphenyl)pyridin-3-yl]methyl}acetamide
• 别名: N-{[6-(2-fluoro-5-methoxyphenyl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.48412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7167802
• LogD (pH = 7.4): 1.7182757
• Log P: 1.7182947
• 摩尔折射率: 73.2621 cm^3
• 极化性: 29.279112 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 1.79
• LOG S: -2.73
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4