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

• ChemBase编号: 405253
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: n1c(onc1CNC(CC(OC)(C)C)C)c1occc1
• Canonical SMILES: COC(CC(NCc1noc(n1)c1ccco1)C)(C)C
• InChI: InChI=1S/C14H21N3O3/c1-10(8-14(2,3)18-4)15-9-12-16-13(20-17-12)11-6-5-7-19-11/h5-7,10,15H,8-9H2,1-4H3
• InChIKey: SEUFDTFEIMKAMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21675432
• LogD (pH = 7.4): 1.4376264
• Log P: 1.8249023
• 摩尔折射率: 86.31 cm^3
• 极化性: 29.565426 Å^3
• 极化表面积: 73.32 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: 1
• Log P: 1.71
• LOG S: -1.69
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7