[(3,5-dimethyl-1-benzofuran-2-yl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 705957
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CN(Cc1oc2c(c1C)cc(cc2)C)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C17H21N3O/c1-11-5-6-15-14(7-11)13(3)16(21-15)9-20(4)10-17-18-8-12(2)19-17/h5-8H,9-10H2,1-4H3,(H,18,19)
• InChIKey: BOUQCQDYIOSONB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-1-benzofuran-2-yl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: [(3,5-dimethyl-1-benzofuran-2-yl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: 1-(3,5-dimethyl-1-benzofuran-2-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.010555
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2857014
• LogD (pH = 7.4): 2.6956043
• Log P: 2.8311496
• 摩尔折射率: 84.8876 cm^3
• 极化性: 33.481884 Å^3
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.07
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4