methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 835533
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: n1c(occ1CN(CCCc1n(ccn1)C)C)C(C)C
• Canonical SMILES: CN(Cc1coc(n1)C(C)C)CCCc1nccn1C
• InChI: InChI=1S/C15H24N4O/c1-12(2)15-17-13(11-20-15)10-18(3)8-5-6-14-16-7-9-19(14)4/h7,9,11-12H,5-6,8,10H2,1-4H3
• InChIKey: LKWPGGODMFFQGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [(2-isopropyl-1,3-oxazol-4-yl)methyl](methyl)[3-(1-methylimidazol-2-yl)propyl]amine
• 别名: N-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-N-methyl-3-(1-methyl-1H-imidazol-2-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2441843
• LogD (pH = 7.4): 1.1744733
• Log P: 1.7331122
• 摩尔折射率: 79.6755 cm^3
• 极化性: 30.57621 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -1.05
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7