2-[5-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)furan-2-yl]benzonitrile

• ChemBase编号: 385869
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(oc(cc1)CN(Cc1nc(c[nH]1)C)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C18H18N4O/c1-13-10-20-18(21-13)12-22(2)11-15-7-8-17(23-15)16-6-4-3-5-14(16)9-19/h3-8,10H,11-12H2,1-2H3,(H,20,21)
• InChIKey: NCXXIDAZCSIGOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)furan-2-yl]benzonitrile
• IUPAC传统名: 2-[5-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)furan-2-yl]benzonitrile
• 别名: 2-[5-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-2-furyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.010555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96953845
• LogD (pH = 7.4): 2.1364546
• Log P: 2.2087517
• 摩尔折射率: 89.2128 cm^3
• 极化性: 35.21971 Å^3
• 极化表面积: 68.85 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.82
• 极化表面积: 68.85 Å^2
• 可自由旋转的化学键: 5