[(4-tert-butylphenyl)methyl](1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 547047
• 分子式: C16H23N3
• 平均质量: 257.37392
• 单一同位素质量: 257.18919775
• SMILES: n1c([nH]cc1)CN(Cc1ccc(C(C)(C)C)cc1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H23N3/c1-16(2,3)14-7-5-13(6-8-14)11-19(4)12-15-17-9-10-18-15/h5-10H,11-12H2,1-4H3,(H,17,18)
• InChIKey: YTOMHLOOKPNBTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-tert-butylphenyl)methyl](1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: [(4-tert-butylphenyl)methyl](1H-imidazol-2-ylmethyl)methylamine
• 别名: (4-tert-butylbenzyl)(1H-imidazol-2-ylmethyl)methylamine

理论计算性质

JChem

• Acid pKa: 12.618474
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8439995
• LogD (pH = 7.4): 3.0139368
• Log P: 3.1388683
• 摩尔折射率: 80.161 cm^3
• 极化性: 31.107468 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: 3.39
• LOG S: -2.96
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5