ethyl[(1-ethylpyrrolidin-3-yl)methyl](furan-2-ylmethyl)amine

• ChemBase编号: 793558
• 分子式: C14H24N2O
• 平均质量: 236.35316
• 单一同位素质量: 236.1888634
• SMILES: N1(CC(CN(Cc2occc2)CC)CC1)CC
• Canonical SMILES: CCN(Cc1ccco1)CC1CCN(C1)CC
• InChI: InChI=1S/C14H24N2O/c1-3-15-8-7-13(10-15)11-16(4-2)12-14-6-5-9-17-14/h5-6,9,13H,3-4,7-8,10-12H2,1-2H3
• InChIKey: ZEPWZPCPYVRKBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-ethylpyrrolidin-3-yl)methyl](furan-2-ylmethyl)amine
• IUPAC传统名: ethyl[(1-ethylpyrrolidin-3-yl)methyl](furan-2-ylmethyl)amine
• 别名: N-[(1-ethylpyrrolidin-3-yl)methyl]-N-(2-furylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.6052334
• LogD (pH = 7.4): -0.9873197
• Log P: 1.7729001
• 摩尔折射率: 72.0581 cm^3
• 极化性: 27.937666 Å^3
• 极化表面积: 19.62 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: 2.96
• LOG S: -2.44
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 6