1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-amine dihydrochloride

• ChemBase编号: 245990
• 分子式: C15H21Cl2N3O
• 平均质量: 330.25274
• 单一同位素质量: 329.10616767
• SMILES: n1c(cc(o1)CN1CC(CC1)N)c1ccc(cc1)C.Cl.Cl
• Canonical SMILES: NC1CCN(C1)Cc1onc(c1)c1ccc(cc1)C.Cl.Cl
• InChI: InChI=1S/C15H19N3O.2ClH/c1-11-2-4-12(5-3-11)15-8-14(19-17-15)10-18-7-6-13(16)9-18;;/h2-5,8,13H,6-7,9-10,16H2,1H3;2*1H
• InChIKey: BCDOMQSJLPBHDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-amine dihydrochloride
• IUPAC传统名: 1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-amine dihydrochloride
• 别名: 1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-amine dihydrochloride

登记号

• MDL号: MFCD23144193
• PubChem SID: 164301900
• PubChem CID: 71757845

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.731855
• LogD (pH = 7.4): -0.27309167
• Log P: 1.8969042
• 摩尔折射率: 76.242 cm^3
• 极化性: 30.5878 Å^3
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.009

产品相关信息

• 纯度: 95%