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

• ChemBase编号: 314944
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(oc(cc1)CN(CCn1c(ncc1)C)C)C1OCCCC1
• Canonical SMILES: CN(Cc1ccc(o1)C1CCCCO1)CCn1ccnc1C
• InChI: InChI=1S/C17H25N3O2/c1-14-18-8-9-20(14)11-10-19(2)13-15-6-7-17(22-15)16-5-3-4-12-21-16/h6-9,16H,3-5,10-13H2,1-2H3
• InChIKey: YZDIBIXCLGFYFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]{[5-(oxan-2-yl)furan-2-yl]methyl}amine
• IUPAC传统名: methyl[2-(2-methylimidazol-1-yl)ethyl]{[5-(oxan-2-yl)furan-2-yl]methyl}amine
• 别名: N-methyl-2-(2-methyl-1H-imidazol-1-yl)-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6797847
• LogD (pH = 7.4): 0.8261857
• Log P: 1.710792
• 摩尔折射率: 86.6296 cm^3
• 极化性: 33.34081 Å^3
• 极化表面积: 43.43 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: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -1.87
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 6