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

• ChemBase编号: 752937
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: n1c(onc1COC)CN(Cc1cocc1)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1cocc1)CC
• InChI: InChI=1S/C12H17N3O3/c1-3-15(6-10-4-5-17-8-10)7-12-13-11(9-16-2)14-18-12/h4-5,8H,3,6-7,9H2,1-2H3
• InChIKey: REWOSSLWRQKBOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(furan-3-ylmethyl){[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: ethyl(furan-3-ylmethyl){[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-(3-furylmethyl)-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.70057106
• LogD (pH = 7.4): 1.4067792
• Log P: 1.4300269
• 摩尔折射率: 67.4962 cm^3
• 极化性: 25.210339 Å^3
• 极化表面积: 64.53 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: 6
• 质子供体: 0
• Log P: 0.58
• LOG S: -0.52
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 7