2-fluoro-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-6-methoxybenzamide

• ChemBase编号: 414832
• 分子式: C20H16F2N2O3
• 平均质量: 370.3494464
• 单一同位素质量: 370.11289882
• SMILES: c1(C(=O)NCc2c(Oc3c(F)cccc3)nccc2)c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)NCc1cccnc1Oc1ccccc1F)F
• InChI: InChI=1S/C20H16F2N2O3/c1-26-17-10-4-8-15(22)18(17)19(25)24-12-13-6-5-11-23-20(13)27-16-9-3-2-7-14(16)21/h2-11H,12H2,1H3,(H,24,25)
• InChIKey: SOZXITXXPZRMKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.385688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7767854
• LogD (pH = 7.4): 3.7768354
• Log P: 3.7768402
• 摩尔折射率: 95.9391 cm^3
• 极化性: 35.935406 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: 2.63
• LOG S: -4.15
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6