[(5-ethylfuran-2-yl)methyl](methyl)[1-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 763024
• 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(C(c1ncccc1)C)C
• Canonical SMILES: CCc1ccc(o1)CN(C(c1ccccn1)C)C
• InChI: InChI=1S/C15H20N2O/c1-4-13-8-9-14(18-13)11-17(3)12(2)15-7-5-6-10-16-15/h5-10,12H,4,11H2,1-3H3
• InChIKey: YRBDAZMMEONACM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3724984
• LogD (pH = 7.4): 2.71643
• Log P: 2.8540099
• 摩尔折射率: 73.0927 cm^3
• 极化性: 28.389969 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -1.03
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5