3-(2,3-dimethylphenyl)-5-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 860424
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: n1c(noc1C1COCC1)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1C)c1noc(n1)C1COCC1
• InChI: InChI=1S/C14H16N2O2/c1-9-4-3-5-12(10(9)2)13-15-14(18-16-13)11-6-7-17-8-11/h3-5,11H,6-8H2,1-2H3
• InChIKey: UXXGMXLAMGVQFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dimethylphenyl)-5-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(2,3-dimethylphenyl)-5-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 3-(2,3-dimethylphenyl)-5-(tetrahydro-3-furanyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3865454
• LogD (pH = 7.4): 3.3865454
• Log P: 3.3865454
• 摩尔折射率: 80.604 cm^3
• 极化性: 26.490587 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.65
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 2