[(5-ethylpyridin-2-yl)methyl]({[3-(3-fluorophenyl)oxolan-3-yl]methyl})amine

• ChemBase编号: 573749
• 分子式: C19H23FN2O
• 平均质量: 314.3971232
• 单一同位素质量: 314.17944159
• SMILES: C1(c2cc(F)ccc2)(CNCc2ncc(cc2)CC)COCC1
• Canonical SMILES: CCc1ccc(nc1)CNCC1(COCC1)c1cccc(c1)F
• InChI: InChI=1S/C19H23FN2O/c1-2-15-6-7-18(22-11-15)12-21-13-19(8-9-23-14-19)16-4-3-5-17(20)10-16/h3-7,10-11,21H,2,8-9,12-14H2,1H3
• InChIKey: YEUXILCZQGGXEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl]({[3-(3-fluorophenyl)oxolan-3-yl]methyl})amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl]({[3-(3-fluorophenyl)oxolan-3-yl]methyl})amine
• 别名: 1-(5-ethyl-2-pyridinyl)-N-{[3-(3-fluorophenyl)tetrahydro-3-furanyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2928513
• LogD (pH = 7.4): 1.94362
• Log P: 3.1410165
• 摩尔折射率: 89.5171 cm^3
• 极化性: 34.733185 Å^3
• 极化表面积: 34.15 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: 1
• Log P: 2.56
• LOG S: -1.38
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 6