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

• ChemBase编号: 324642
• 分子式: C14H11F2N3O3
• 平均质量: 307.2522464
• 单一同位素质量: 307.07684767
• SMILES: c1(c(CNC(=O)C(=O)N)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)C(=O)N
• InChI: InChI=1S/C14H11F2N3O3/c15-9-3-4-11(10(16)6-9)22-14-8(2-1-5-18-14)7-19-13(21)12(17)20/h1-6H,7H2,(H2,17,20)(H,19,21)
• InChIKey: BDZXRKGLZBZNAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.425576
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2329291
• LogD (pH = 7.4): 1.2326348
• Log P: 1.2329886
• 摩尔折射率: 72.4225 cm^3
• 极化性: 27.239561 Å^3
• 极化表面积: 94.31 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: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.0
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 5