{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}(methyl)[1-(pyridin-3-yl)ethyl]amine

• ChemBase编号: 394160
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: N(C(c1cnccc1)C)(Cc1cc(c(cc1)OCC)CC=C)C
• Canonical SMILES: C=CCc1cc(ccc1OCC)CN(C(c1cccnc1)C)C
• InChI: InChI=1S/C20H26N2O/c1-5-8-18-13-17(10-11-20(18)23-6-2)15-22(4)16(3)19-9-7-12-21-14-19/h5,7,9-14,16H,1,6,8,15H2,2-4H3
• InChIKey: XFWHUMQNFNXFFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}(methyl)[1-(pyridin-3-yl)ethyl]amine
• IUPAC传统名: {[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}(methyl)[1-(pyridin-3-yl)ethyl]amine
• 别名: (3-allyl-4-ethoxybenzyl)methyl(1-pyridin-3-ylethyl)amine

理论计算性质

JChem

• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4695245
• LogD (pH = 7.4): 3.2436635
• Log P: 4.1357255
• 摩尔折射率: 96.9743 cm^3
• 极化性: 37.604465 Å^3

Provided by Chembridge

• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0
• Log P: 4.08
• LOG S: -2.64