[(5-ethylfuran-2-yl)methyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 433952
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(oc(cc1)CC)CN(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: CCc1ccc(o1)CN(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C18H24N2O2/c1-2-16-5-6-18(22-16)14-20(13-17-4-3-11-21-17)12-15-7-9-19-10-8-15/h5-10,17H,2-4,11-14H2,1H3
• InChIKey: LHQLRPWXVOAWLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.593852
• LogD (pH = 7.4): 2.247071
• Log P: 2.6223626
• 摩尔折射率: 87.3757 cm^3
• 极化性: 33.868095 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -1.32
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7