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

• ChemBase编号: 412295
• 分子式: C18H20F2N2O2
• 平均质量: 334.3604064
• 单一同位素质量: 334.14928433
• SMILES: c1(c(CNC(=O)C(CC)CC)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: CCC(C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F)CC
• InChI: InChI=1S/C18H20F2N2O2/c1-3-12(4-2)17(23)22-11-13-6-5-9-21-18(13)24-14-7-8-15(19)16(20)10-14/h5-10,12H,3-4,11H2,1-2H3,(H,22,23)
• InChIKey: ODELAZRTQUESIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.66
• LOG S: -4.91
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): 4.2129316
• LogD (pH = 7.4): 4.2129955
• Log P: 4.2129965
• 摩尔折射率: 87.2088 cm^3
• 极化性: 33.22121 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.731666
• 质子受体: 2
• 质子供体: 1