N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,6-difluorobenzamide

• ChemBase编号: 319511
• 分子式: C19H12F4N2O2
• 平均质量: 376.3043928
• 单一同位素质量: 376.08349051
• SMILES: c1(C(=O)NCc2c(Oc3cc(c(cc3)F)F)nccc2)c(F)cccc1F
• Canonical SMILES: Fc1cc(ccc1F)Oc1ncccc1CNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C19H12F4N2O2/c20-13-7-6-12(9-16(13)23)27-19-11(3-2-8-24-19)10-25-18(26)17-14(21)4-1-5-15(17)22/h1-9H,10H2,(H,25,26)
• InChIKey: ZXGHXPWATXCUNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,6-difluorobenzamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,6-difluorobenzamide
• 别名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,6-difluorobenzamide

理论计算性质

JChem

• Acid pKa: 11.575343
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.21985
• LogD (pH = 7.4): 4.2198887
• Log P: 4.2199154
• 摩尔折射率: 89.9087 cm^3
• 极化性: 32.933872 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: 2.8
• LOG S: -4.33
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5