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

• ChemBase编号: 314580
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: n1c(noc1c1cc(N(C)C)ccc1)C1COCC1
• Canonical SMILES: CN(c1cccc(c1)c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C14H17N3O2/c1-17(2)12-5-3-4-10(8-12)14-15-13(16-19-14)11-6-7-18-9-11/h3-5,8,11H,6-7,9H2,1-2H3
• InChIKey: YDDVMXIHHWRUNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
• IUPAC传统名: N,N-dimethyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
• 别名: N,N-dimethyl-3-[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): 2.5665846
• LogD (pH = 7.4): 2.589042
• Log P: 2.589336
• 摩尔折射率: 84.8244 cm^3
• 极化性: 27.789396 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.75
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3