[(3-ethyl-1,2-oxazol-5-yl)methyl](1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 750636
• 分子式: C11H16N4O
• 平均质量: 220.27094
• 单一同位素质量: 220.13241115
• SMILES: c1(onc(c1)CC)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C11H16N4O/c1-3-9-6-10(16-14-9)7-15(2)8-11-12-4-5-13-11/h4-6H,3,7-8H2,1-2H3,(H,12,13)
• InChIKey: BCKIDGRTSQAWMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-1,2-oxazol-5-yl)methyl](1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: [(3-ethyl-1,2-oxazol-5-yl)methyl](1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-(3-ethylisoxazol-5-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 摩尔折射率: 62.033 cm^3
• 极化性: 23.376753 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.618442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.05631961
• LogD (pH = 7.4): 0.6774609
• Log P: 0.7102647

Provided by Chembridge

• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -0.09