ethyl(oxan-4-ylmethyl)(quinolin-4-ylmethyl)amine

• ChemBase编号: 681136
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: c1(c2c(ncc1)cccc2)CN(CC1CCOCC1)CC
• Canonical SMILES: CCN(Cc1ccnc2c1cccc2)CC1CCOCC1
• InChI: InChI=1S/C18H24N2O/c1-2-20(13-15-8-11-21-12-9-15)14-16-7-10-19-18-6-4-3-5-17(16)18/h3-7,10,15H,2,8-9,11-14H2,1H3
• InChIKey: QGLFFBAYYAOHQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(oxan-4-ylmethyl)(quinolin-4-ylmethyl)amine
• IUPAC传统名: ethyl(oxan-4-ylmethyl)(quinolin-4-ylmethyl)amine
• 别名: N-(quinolin-4-ylmethyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6294929
• LogD (pH = 7.4): 0.066126145
• Log P: 2.850892
• 摩尔折射率: 86.5641 cm^3
• 极化性: 35.078114 Å^3
• 极化表面积: 25.36 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: 2.64
• LOG S: -2.52
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5