2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-(oxolan-3-yl)acetamide

• ChemBase编号: 541708
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: n1c(c(OCC(=O)NC2CCOC2)ccc1C)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)NC1COCC1
• InChI: InChI=1S/C14H20N2O3/c1-3-12-13(5-4-10(2)15-12)19-9-14(17)16-11-6-7-18-8-11/h4-5,11H,3,6-9H2,1-2H3,(H,16,17)
• InChIKey: OERKDPZSAQVYDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-(oxolan-3-yl)acetamide
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-(oxolan-3-yl)acetamide
• 别名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-(tetrahydrofuran-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.402775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25784352
• LogD (pH = 7.4): 0.33974195
• Log P: 0.35712144
• 摩尔折射率: 70.5878 cm^3
• 极化性: 27.720919 Å^3
• 极化表面积: 60.45 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: 1
• Log P: 1.19
• LOG S: -2.15
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5