(oxolan-2-ylmethyl)(3-phenylprop-2-yn-1-yl)amine

• ChemBase编号: 312171
• 分子式: C14H17NO
• 平均质量: 215.29088
• 单一同位素质量: 215.13101417
• SMILES: C(#CCNCC1OCCC1)c1ccccc1
• Canonical SMILES: C1COC(C1)CNCC#Cc1ccccc1
• InChI: InChI=1S/C14H17NO/c1-2-6-13(7-3-1)8-4-10-15-12-14-9-5-11-16-14/h1-3,6-7,14-15H,5,9-12H2
• InChIKey: MYBDHXSMSSJURH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 893578-86-4
• MDL号: MFCD07410188

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.18603788
• LogD (pH = 7.4): 1.5406404
• Log P: 2.4240277
• 摩尔折射率: 63.1926 cm^3
• 极化性: 25.464016 Å^3
• 极化表面积: 21.26 Å^2