N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-methylbenzamide

• ChemBase编号: 720323
• 分子式: C20H16F2N2O2
• 平均质量: 354.3500464
• 单一同位素质量: 354.1179842
• SMILES: c1(c(CNC(=O)c2c(C)cccc2)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1ccccc1C
• InChI: InChI=1S/C20H16F2N2O2/c1-13-5-2-3-7-16(13)19(25)24-12-14-6-4-10-23-20(14)26-18-9-8-15(21)11-17(18)22/h2-11H,12H2,1H3,(H,24,25)
• InChIKey: UHPJHZCTRWQFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-methylbenzamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-methylbenzamide
• 别名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.160163
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.447878
• LogD (pH = 7.4): 4.4479322
• Log P: 4.4479327
• 摩尔折射率: 94.5171 cm^3
• 极化性: 35.14278 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.13
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5