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

• ChemBase编号: 793321
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: n1c(occ1CN(Cc1cc(no1)c1cnccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1coc(n1)c1ccccc1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H18N4O2/c1-24(12-17-14-25-20(22-17)15-6-3-2-4-7-15)13-18-10-19(23-26-18)16-8-5-9-21-11-16/h2-11,14H,12-13H2,1H3
• InChIKey: QPOMPANRLVWCSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-phenyl-1,3-oxazol-4-yl)methyl]{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(2-phenyl-1,3-oxazol-4-yl)methyl]{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-(2-phenyl-1,3-oxazol-4-yl)-N-{[3-(3-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): 1.6787548
• LogD (pH = 7.4): 2.728655
• Log P: 2.787199
• 摩尔折射率: 108.4289 cm^3
• 极化性: 39.2808 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.56
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6