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

• ChemBase编号: 557202
• 分子式: C16H15F2N3O3
• 平均质量: 335.3054064
• 单一同位素质量: 335.1081478
• SMILES: c1(c(CNC(=O)CNC(=O)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccc(c(c1)F)F)CNC(=O)C
• InChI: InChI=1S/C16H15F2N3O3/c1-10(22)20-9-15(23)21-8-11-3-2-6-19-16(11)24-12-4-5-13(17)14(18)7-12/h2-7H,8-9H2,1H3,(H,20,22)(H,21,23)
• InChIKey: GZSXHRLKKYFNEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-acetamidoacetamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-acetamidoacetamide
• 别名: N~2~-acetyl-N~1~-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.043165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9749887
• LogD (pH = 7.4): 0.9750442
• Log P: 0.9750538
• 摩尔折射率: 81.6089 cm^3
• 极化性: 30.869614 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 1.05
• LOG S: -3.03
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6