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

• ChemBase编号: 577921
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: n1c(cc(o1)CN(Cc1nc(oc1)C)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccncc1)Cc1coc(n1)C
• InChI: InChI=1S/C15H16N4O2/c1-11-17-13(10-20-11)8-19(2)9-14-7-15(18-21-14)12-3-5-16-6-4-12/h3-7,10H,8-9H2,1-2H3
• InChIKey: CGWVSGFPCDZAKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14176834
• LogD (pH = 7.4): 0.86156106
• Log P: 0.8854935
• 摩尔折射率: 77.768 cm^3
• 极化性: 30.747648 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: -0.12
• LOG S: -0.16
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5