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

• ChemBase编号: 545210
• 分子式: C15H14F2N2O2
• 平均质量: 292.2806664
• 单一同位素质量: 292.10233414
• SMILES: c1(c(CNC(=O)CC)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: CCC(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H14F2N2O2/c1-2-14(20)19-9-10-4-3-7-18-15(10)21-11-5-6-12(16)13(17)8-11/h3-8H,2,9H2,1H3,(H,19,20)
• InChIKey: HYYYJXITRUQHDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.47838
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.780808
• LogD (pH = 7.4): 2.7808716
• Log P: 2.7808728
• 摩尔折射率: 73.4323 cm^3
• 极化性: 27.738985 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: 2.3
• LOG S: -3.92
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4