methyl[1-(1,2-oxazol-3-yl)ethyl]{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 761130
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(n(cnc1)C(C)C)CN(C(c1nocc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1cncn1C(C)C
• InChI: InChI=1S/C13H20N4O/c1-10(2)17-9-14-7-12(17)8-16(4)11(3)13-5-6-18-15-13/h5-7,9-11H,8H2,1-4H3
• InChIKey: NGDKQZPSBMVTNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(1,2-oxazol-3-yl)ethyl]{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: [(3-isopropylimidazol-4-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-[(1-isopropyl-1H-imidazol-5-yl)methyl]-1-isoxazol-3-yl-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5844162
• LogD (pH = 7.4): 1.4033815
• Log P: 1.4524873
• 摩尔折射率: 71.5234 cm^3
• 极化性: 27.050817 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -0.44
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5