2-(4-{5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-1,2,4-oxadiazol-3-yl}phenyl)ethan-1-ol

• ChemBase编号: 514172
• 分子式: C17H18N2O2
• 平均质量: 282.33702
• 单一同位素质量: 282.13682783
• SMILES: n1c(onc1c1ccc(cc1)CCO)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: OCCc1ccc(cc1)c1noc(n1)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H18N2O2/c20-8-7-11-1-4-13(5-2-11)16-18-17(21-19-16)15-10-12-3-6-14(15)9-12/h1-6,12,14-15,20H,7-10H2/t12-,14+,15-/m1/s1
• InChIKey: OMFSKJOTFYMHKA-VHDGCEQUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-1,2,4-oxadiazol-3-yl}phenyl)ethan-1-ol
• IUPAC传统名: 2-(4-{5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-1,2,4-oxadiazol-3-yl}phenyl)ethanol
• 别名: 2-(4-{5-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-yl]-1,2,4-oxadiazol-3-yl}phenyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.823546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2731116
• LogD (pH = 7.4): 3.2731116
• Log P: 3.2731116
• 摩尔折射率: 93.1096 cm^3
• 极化性: 31.046364 Å^3
• 极化表面积: 59.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.35
• 极化表面积: 59.15 Å^2
• 可自由旋转的化学键: 4