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

• ChemBase编号: 838423
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: c1(c(CNC(=O)CN(C)C)cccn1)Oc1c(F)cccc1
• Canonical SMILES: CN(CC(=O)NCc1cccnc1Oc1ccccc1F)C
• InChI: InChI=1S/C16H18FN3O2/c1-20(2)11-15(21)19-10-12-6-5-9-18-16(12)22-14-8-4-3-7-13(14)17/h3-9H,10-11H2,1-2H3,(H,19,21)
• InChIKey: VOCSZSNBOKGNEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.098253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16351181
• LogD (pH = 7.4): 1.4743764
• Log P: 1.8291335
• 摩尔折射率: 82.018 cm^3
• 极化性: 31.3695 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 1.77
• LOG S: -2.27
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5