[(5-ethylfuran-2-yl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

• ChemBase编号: 756479
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: n1(c(ncc1)CCCN(Cc1oc(cc1)CC)C)C
• Canonical SMILES: CCc1ccc(o1)CN(CCCc1nccn1C)C
• InChI: InChI=1S/C15H23N3O/c1-4-13-7-8-14(19-13)12-17(2)10-5-6-15-16-9-11-18(15)3/h7-9,11H,4-6,10,12H2,1-3H3
• InChIKey: HTQMHCIONDDCNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylfuran-2-yl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC传统名: [(5-ethylfuran-2-yl)methyl](methyl)[3-(1-methylimidazol-2-yl)propyl]amine
• 别名: N-[(5-ethyl-2-furyl)methyl]-N-methyl-3-(1-methyl-1H-imidazol-2-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.7638568
• LogD (pH = 7.4): 0.5717895
• Log P: 2.1254926
• 摩尔折射率: 77.9108 cm^3
• 极化性: 29.620508 Å^3
• 极化表面积: 34.2 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: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.07
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 7