[2-(diethylamino)-2-(furan-2-yl)ethyl][(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 534358
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: c1(C(N(CC)CC)CNCc2oc(cc2)C)occc1
• Canonical SMILES: CCN(C(c1ccco1)CNCc1ccc(o1)C)CC
• InChI: InChI=1S/C16H24N2O2/c1-4-18(5-2)15(16-7-6-10-19-16)12-17-11-14-9-8-13(3)20-14/h6-10,15,17H,4-5,11-12H2,1-3H3
• InChIKey: OHCHPUDYFQQEBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(diethylamino)-2-(furan-2-yl)ethyl][(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: [2-(diethylamino)-2-(furan-2-yl)ethyl][(5-methylfuran-2-yl)methyl]amine
• 别名: N~1~,N~1~-diethyl-1-(2-furyl)-N~2~-[(5-methyl-2-furyl)methyl]-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8328143
• LogD (pH = 7.4): 1.3329632
• Log P: 2.3681498
• 摩尔折射率: 81.0366 cm^3
• 极化性: 31.3531 Å^3
• 极化表面积: 41.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.14
• 极化表面积: 41.55 Å^2
• 可自由旋转的化学键: 8