methyl({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[1-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 566485
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: N(Cc1c(OCC(=C)C)cccc1)(C(c1ncccc1)C)C
• Canonical SMILES: CC(=C)COc1ccccc1CN(C(c1ccccn1)C)C
• InChI: InChI=1S/C19H24N2O/c1-15(2)14-22-19-11-6-5-9-17(19)13-21(4)16(3)18-10-7-8-12-20-18/h5-12,16H,1,13-14H2,2-4H3
• InChIKey: BIIOKAKPXFESTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: methyl({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[1-(pyridin-2-yl)ethyl]amine
• 别名: N-methyl-N-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}-1-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5270548
• LogD (pH = 7.4): 3.7817287
• Log P: 3.8886192
• 摩尔折射率: 90.936 cm^3
• 极化性: 35.762115 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 3.65
• LOG S: -2.17
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7