2-methyl-4-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}butan-2-ol

• ChemBase编号: 504752
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: n1c(noc1c1ccc(cc1)CCC(O)(C)C)C1COCC1
• Canonical SMILES: CC(CCc1ccc(cc1)c1onc(n1)C1COCC1)(O)C
• InChI: InChI=1S/C17H22N2O3/c1-17(2,20)9-7-12-3-5-13(6-4-12)16-18-15(19-22-16)14-8-10-21-11-14/h3-6,14,20H,7-11H2,1-2H3
• InChIKey: NLDALYIKFYAQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}butan-2-ol
• 别名: 2-methyl-4-{4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}butan-2-ol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8860738
• LogD (pH = 7.4): 2.886074
• Log P: 2.886074
• 摩尔折射率: 95.6247 cm^3
• 极化性: 32.715393 Å^3
• 极化表面积: 68.38 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: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.19
• 极化表面积: 68.38 Å^2
• 可自由旋转的化学键: 5