[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)[(4-methyl-1H-imidazol-5-yl)methyl]amine

• ChemBase编号: 816623
• 分子式: C12H18N4O
• 平均质量: 234.29752
• 单一同位素质量: 234.14806122
• SMILES: c1(c(onc1C)C)CN(Cc1c(nc[nH]1)C)C
• Canonical SMILES: CN(Cc1[nH]cnc1C)Cc1c(C)onc1C
• InChI: InChI=1S/C12H18N4O/c1-8-11(10(3)17-15-8)5-16(4)6-12-9(2)13-7-14-12/h7H,5-6H2,1-4H3,(H,13,14)
• InChIKey: JVMYRPAAEUWQIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl)[(4-methyl-1H-imidazol-5-yl)methyl]amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl)[(5-methyl-3H-imidazol-4-yl)methyl]amine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-methyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.055664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5003564
• LogD (pH = 7.4): 0.12208064
• Log P: 0.26749387
• 摩尔折射率: 67.8203 cm^3
• 极化性: 25.06232 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -0.07
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4