N,N-diethyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline

• ChemBase编号: 851213
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1c(noc1c1ccc(N(CC)CC)cc1)C1COCC1
• Canonical SMILES: CCN(c1ccc(cc1)c1onc(n1)C1COCC1)CC
• InChI: InChI=1S/C16H21N3O2/c1-3-19(4-2)14-7-5-12(6-8-14)16-17-15(18-21-16)13-9-10-20-11-13/h5-8,13H,3-4,9-11H2,1-2H3
• InChIKey: HFBXBBQLAXACCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
• IUPAC传统名: N,N-diethyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
• 别名: N,N-diethyl-4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2742193
• LogD (pH = 7.4): 3.288716
• Log P: 3.288904
• 摩尔折射率: 94.3216 cm^3
• 极化性: 31.464249 Å^3
• 极化表面积: 51.39 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: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.04
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5