N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-methylpyridine-3-carboxamide

• ChemBase编号: 780971
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: C(=O)(c1c(nccc1)C)N(CCOc1c(F)cccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccnc1C)CCOc1ccccc1F
• InChI: InChI=1S/C17H19FN2O2/c1-3-20(17(21)14-7-6-10-19-13(14)2)11-12-22-16-9-5-4-8-15(16)18/h4-10H,3,11-12H2,1-2H3
• InChIKey: WPZSKJYCQWPTAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-methylpyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-methylpyridine-3-carboxamide
• 别名: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-methylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.283955
• LogD (pH = 7.4): 2.327903
• Log P: 2.3284955
• 摩尔折射率: 82.8816 cm^3
• 极化性: 31.337404 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.86
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6