{[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 396019
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: n1(cncc1)c1ccc(CN(Cc2oc(cc2)C)C)cc1
• Canonical SMILES: CN(Cc1ccc(o1)C)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C17H19N3O/c1-14-3-8-17(21-14)12-19(2)11-15-4-6-16(7-5-15)20-10-9-18-13-20/h3-10,13H,11-12H2,1-2H3
• InChIKey: YNNAVNZGGUBLPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: {[4-(imidazol-1-yl)phenyl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-[4-(1H-imidazol-1-yl)phenyl]-N-methyl-N-[(5-methyl-2-furyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.41436478
• LogD (pH = 7.4): 1.7764732
• Log P: 2.6620882
• 摩尔折射率: 94.7023 cm^3
• 极化性: 32.702255 Å^3
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.0
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 5