3-fluoro-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}benzamide

• ChemBase编号: 787577
• 分子式: C20H17FN2O3
• 平均质量: 352.3589832
• 单一同位素质量: 352.12232063
• SMILES: c1(c(CNC(=O)c2cc(F)ccc2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1cccc(c1)F
• InChI: InChI=1S/C20H17FN2O3/c1-25-17-9-2-3-10-18(17)26-20-15(7-5-11-22-20)13-23-19(24)14-6-4-8-16(21)12-14/h2-12H,13H2,1H3,(H,23,24)
• InChIKey: NDUURIPRNBZQFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}benzamide
• IUPAC传统名: 3-fluoro-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}benzamide
• 别名: 3-fluoro-N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.163547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6340814
• LogD (pH = 7.4): 3.6341374
• Log P: 3.6341383
• 摩尔折射率: 95.7227 cm^3
• 极化性: 36.21324 Å^3
• 极化表面积: 60.45 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: 3.34
• LOG S: -5.05
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5