[(5-ethylfuran-2-yl)methyl](methyl)[(2-methylpyridin-4-yl)methyl]amine

• ChemBase编号: 550869
• 分子式: C15H20N2O
• 平均质量: 244.3321
• 单一同位素质量: 244.15756327
• SMILES: c1(oc(cc1)CC)CN(Cc1cc(ncc1)C)C
• Canonical SMILES: CCc1ccc(o1)CN(Cc1ccnc(c1)C)C
• InChI: InChI=1S/C15H20N2O/c1-4-14-5-6-15(18-14)11-17(3)10-13-7-8-16-12(2)9-13/h5-9H,4,10-11H2,1-3H3
• InChIKey: RLJVZAOGYVUQFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylfuran-2-yl)methyl](methyl)[(2-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: [(5-ethylfuran-2-yl)methyl](methyl)[(2-methylpyridin-4-yl)methyl]amine
• 别名: 1-(5-ethyl-2-furyl)-N-methyl-N-[(2-methylpyridin-4-yl)methyl]methanamine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.1293723
• LogD (pH = 7.4): 1.8512709
• Log P: 2.3351438
• 摩尔折射率: 73.7125 cm^3
• 极化性: 28.311195 Å^3
• 极化表面积: 29.27 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -1.21
• 极化表面积: 29.27 Å^2