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

• ChemBase编号: 645334
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: n1c(oc(c1CN(Cc1nonc1C)C)C)c1oc(cc1)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1nc(oc1C)c1ccc(o1)C
• InChI: InChI=1S/C15H18N4O3/c1-9-5-6-14(20-9)15-16-13(11(3)21-15)8-19(4)7-12-10(2)17-22-18-12/h5-6H,7-8H2,1-4H3
• InChIKey: BFBMHDCYNADWCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6797364
• LogD (pH = 7.4): 0.9436497
• Log P: 0.94830585
• 摩尔折射率: 91.6323 cm^3
• 极化性: 30.556086 Å^3
• 极化表面积: 81.33 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: 7
• 质子供体: 0
• Log P: 1.87
• LOG S: -1.86
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5