(1H-imidazol-2-ylmethyl)(methyl)[(2-phenylphenyl)methyl]amine

• ChemBase编号: 363685
• 分子式: C18H19N3
• 平均质量: 277.36356
• 单一同位素质量: 277.15789762
• SMILES: n1c([nH]cc1)CN(Cc1c(c2ccccc2)cccc1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C18H19N3/c1-21(14-18-19-11-12-20-18)13-16-9-5-6-10-17(16)15-7-3-2-4-8-15/h2-12H,13-14H2,1H3,(H,19,20)
• InChIKey: FKPHIIAIGVVFCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)(methyl)[(2-phenylphenyl)methyl]amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(methyl)[(2-phenylphenyl)methyl]amine
• 别名: (biphenyl-2-ylmethyl)(1H-imidazol-2-ylmethyl)methylamine

理论计算性质

JChem

• Acid pKa: 12.618475
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6003621
• LogD (pH = 7.4): 2.9943578
• Log P: 3.2410376
• 摩尔折射率: 86.6313 cm^3
• 极化性: 34.862446 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.16
• LOG S: -2.92
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5