dimethyl({1-[4-(4-phenyl-1H-imidazol-5-yl)phenyl]ethyl})amine

• ChemBase编号: 315708
• 分子式: C19H21N3
• 平均质量: 291.39014
• 单一同位素质量: 291.17354769
• SMILES: c1(c([nH]cn1)c1ccc(C(N(C)C)C)cc1)c1ccccc1
• Canonical SMILES: CN(C(c1ccc(cc1)c1[nH]cnc1c1ccccc1)C)C
• InChI: InChI=1S/C19H21N3/c1-14(22(2)3)15-9-11-17(12-10-15)19-18(20-13-21-19)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,20,21)
• InChIKey: DKFXYYFPYQSPKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({1-[4-(4-phenyl-1H-imidazol-5-yl)phenyl]ethyl})amine
• IUPAC传统名: dimethyl({1-[4-(5-phenyl-3H-imidazol-4-yl)phenyl]ethyl})amine
• 别名: N,N-dimethyl-1-[4-(4-phenyl-1H-imidazol-5-yl)phenyl]ethanamine

理论计算性质

JChem

• Acid pKa: 12.749847
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.27282807
• LogD (pH = 7.4): 2.0980434
• Log P: 3.8130498
• 摩尔折射率: 91.7522 cm^3
• 极化性: 38.16455 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 4.88
• LOG S: -4.49
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4