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

• ChemBase编号: 453110
• 分子式: C14H12F2N2O2
• 平均质量: 278.2540864
• 单一同位素质量: 278.08668407
• SMILES: c1(c(CNC(=O)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: CC(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H12F2N2O2/c1-9(19)18-8-10-3-2-6-17-14(10)20-11-4-5-12(15)13(16)7-11/h2-7H,8H2,1H3,(H,18,19)
• InChIKey: YHVWJOUCVYRUAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.406523
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.080272
• LogD (pH = 7.4): 2.0803359
• Log P: 2.080337
• 摩尔折射率: 68.8054 cm^3
• 极化性: 25.915941 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.24
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4