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

• ChemBase编号: 704207
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: n1c(noc1CC12CC3(CC(C2)CC(C1)C3)O)C1COCC1
• Canonical SMILES: OC12CC3CC(C1)CC(C2)(C3)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C17H24N2O3/c20-17-6-11-3-12(7-17)5-16(4-11,10-17)8-14-18-15(19-22-14)13-1-2-21-9-13/h11-13,20H,1-10H2
• InChIKey: GNQVWMDOHMDTMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.746089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6317492
• LogD (pH = 7.4): 1.6317492
• Log P: 1.6317492
• 摩尔折射率: 81.7108 cm^3
• 极化性: 31.345095 Å^3
• 极化表面积: 68.38 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.33
• 极化表面积: 68.38 Å^2
• 可自由旋转的化学键: 3