N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(methylamino)acetamide

• ChemBase编号: 549965
• 分子式: C15H16FN3O2
• 平均质量: 289.3048432
• 单一同位素质量: 289.12265499
• SMILES: c1(c(CNC(=O)CNC)cccn1)Oc1c(F)cccc1
• Canonical SMILES: CNCC(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C15H16FN3O2/c1-17-10-14(20)19-9-11-5-4-8-18-15(11)21-13-7-3-2-6-12(13)16/h2-8,17H,9-10H2,1H3,(H,19,20)
• InChIKey: BYGSDOSJPFEGDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(methylamino)acetamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(methylamino)acetamide
• 别名: N~1~-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 14.008016
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5248994
• LogD (pH = 7.4): 0.031849645
• Log P: 1.4460856
• 摩尔折射率: 76.7233 cm^3
• 极化性: 29.534435 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -2.85
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6