[(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 608861
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(c(onc1C)C)CN(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C16H18N4O2/c1-11-15(12(2)21-18-11)10-20(3)9-14-7-16(19-22-14)13-5-4-6-17-8-13/h4-8H,9-10H2,1-3H3
• InChIKey: IEHZIKKZUBTCDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18373851
• LogD (pH = 7.4): 1.2589488
• Log P: 1.4345424
• 摩尔折射率: 84.3233 cm^3
• 极化性: 32.51364 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.05
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5