(2-methoxyethyl)(3-phenylprop-2-yn-1-yl)amine

• ChemBase编号: 312547
• 分子式: C12H15NO
• 平均质量: 189.2536
• 单一同位素质量: 189.11536411
• SMILES: C(#CCNCCOC)c1ccccc1
• Canonical SMILES: COCCNCC#Cc1ccccc1
• InChI: InChI=1S/C12H15NO/c1-14-11-10-13-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13H,9-11H2,1H3
• InChIKey: QHOZGGYQGXHFOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)(3-phenylprop-2-yn-1-yl)amine
• IUPAC传统名: (2-methoxyethyl)(3-phenylprop-2-yn-1-yl)amine
• 别名: (2-methoxyethyl)(3-phenyl-2-propyn-1-yl)amine

登记号

• CAS号: 889949-89-7
• MDL号: MFCD07410391

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.50042665
• LogD (pH = 7.4): 1.2335554
• Log P: 1.9584631
• 摩尔折射率: 55.9814 cm^3
• 极化性: 22.51029 Å^3
• 极化表面积: 21.26 Å^2