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

• ChemBase编号: 847161
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(oc(c1CN(Cc1nc(on1)CC(C)C)C)C)c1occc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccco1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H22N4O3/c1-11(2)8-16-19-15(20-24-16)10-21(4)9-13-12(3)23-17(18-13)14-6-5-7-22-14/h5-7,11H,8-10H2,1-4H3
• InChIKey: RMGUMIVDZHLMCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.882061
• LogD (pH = 7.4): 2.9290657
• Log P: 2.9296992
• 摩尔折射率: 100.3867 cm^3
• 极化性: 34.29454 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.86
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7