{[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}(oxolan-2-ylmethyl)amine hydrochloride

• ChemBase编号: 235943
• 分子式: C16H24ClNO3
• 平均质量: 313.81966
• 单一同位素质量: 313.14447131
• SMILES: c1(c(ccc(c1)CNCC1OCCC1)OCC=C)OC.Cl
• Canonical SMILES: C=CCOc1ccc(cc1OC)CNCC1CCCO1.Cl
• InChI: InChI=1S/C16H23NO3.ClH/c1-3-8-20-15-7-6-13(10-16(15)18-2)11-17-12-14-5-4-9-19-14;/h3,6-7,10,14,17H,1,4-5,8-9,11-12H2,2H3;1H
• InChIKey: ZOCFEJGNVGCQCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}(oxolan-2-ylmethyl)amine hydrochloride
• IUPAC传统名: {[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}(oxolan-2-ylmethyl)amine hydrochloride
• 别名: N-[4-(allyloxy)-3-methoxybenzyl]-N-(tetrahydrofuran-2-ylmethyl)amine hydrochloride

登记号

• MDL号: MFCD07106386
• PubChem SID: 164291853
• PubChem CID: 6458928

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70578957
• LogD (pH = 7.4): 0.70716816
• Log P: 2.366091
• 摩尔折射率: 79.6498 cm^3
• 极化性: 31.340963 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.555

产品相关信息

• 纯度: 95%
• 成盐信息: HCl