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

• ChemBase编号: 622590
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c1(nc(c(o1)C)CN(Cc1nonc1C)C)c1cocc1
• Canonical SMILES: CN(Cc1nonc1C)Cc1nc(oc1C)c1cocc1
• InChI: InChI=1S/C14H16N4O3/c1-9-12(17-21-16-9)6-18(3)7-13-10(2)20-14(15-13)11-4-5-19-8-11/h4-5,8H,6-7H2,1-3H3
• InChIKey: ZXASQLQJJQALCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: 1-[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-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): 0.54689974
• LogD (pH = 7.4): 0.82377565
• Log P: 0.8287434
• 摩尔折射率: 86.6051 cm^3
• 极化性: 28.793774 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: 1.16
• LOG S: -0.78
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5