[(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[2-(5-methylfuran-2-yl)phenyl]methyl}amine

• ChemBase编号: 324561
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(oc(cc1)C)c1c(CN(Cc2n(ccn2)CC)C)cccc1
• Canonical SMILES: CCn1ccnc1CN(Cc1ccccc1c1ccc(o1)C)C
• InChI: InChI=1S/C19H23N3O/c1-4-22-12-11-20-19(22)14-21(3)13-16-7-5-6-8-17(16)18-10-9-15(2)23-18/h5-12H,4,13-14H2,1-3H3
• InChIKey: LDYAGQCLTAHVJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[2-(5-methylfuran-2-yl)phenyl]methyl}amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl](methyl){[2-(5-methylfuran-2-yl)phenyl]methyl}amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-methyl-N-[2-(5-methyl-2-furyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5095437
• LogD (pH = 7.4): 2.8807578
• Log P: 3.0813296
• 摩尔折射率: 93.8172 cm^3
• 极化性: 37.012367 Å^3
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.87
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 6