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

• ChemBase编号: 638478
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C(CN(Cc2cc(c(cc2)OCC)CC=C)C)C)CCOCC1
• Canonical SMILES: C=CCc1cc(ccc1OCC)CN(CC(N1CCOCC1)C)C
• InChI: InChI=1S/C20H32N2O2/c1-5-7-19-14-18(8-9-20(19)24-6-2)16-21(4)15-17(3)22-10-12-23-13-11-22/h5,8-9,14,17H,1,6-7,10-13,15-16H2,2-4H3
• InChIKey: FDHRMSHUIADVNN-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)[2-(morpholin-4-yl)propyl]amine
• IUPAC传统名: {[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}(methyl)[2-(morpholin-4-yl)propyl]amine
• 别名: (3-allyl-4-ethoxybenzyl)methyl(2-morpholin-4-ylpropyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2037513
• LogD (pH = 7.4): 1.807305
• Log P: 3.429069
• 摩尔折射率: 101.6122 cm^3
• 极化性: 39.57851 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.24
• LOG S: -4.24
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9