(4-{5-[(R)-methoxy(phenyl)methyl]-1,2,4-oxadiazol-3-yl}phenyl)methanol

• ChemBase编号: 683398
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: n1c(onc1c1ccc(cc1)CO)[C@@H](c1ccccc1)OC
• Canonical SMILES: CO[C@H](c1ccccc1)c1onc(n1)c1ccc(cc1)CO
• InChI: InChI=1S/C17H16N2O3/c1-21-15(13-5-3-2-4-6-13)17-18-16(19-22-17)14-9-7-12(11-20)8-10-14/h2-10,15,20H,11H2,1H3/t15-/m1/s1
• InChIKey: XEWQCEVGRAJVLF-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (4-{5-[(R)-methoxy(phenyl)methyl]-1,2,4-oxadiazol-3-yl}phenyl)methanol
• IUPAC传统名: (4-{5-[(R)-methoxy(phenyl)methyl]-1,2,4-oxadiazol-3-yl}phenyl)methanol
• 别名: (4-{5-[(R)-methoxy(phenyl)methyl]-1,2,4-oxadiazol-3-yl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.867249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2671304
• LogD (pH = 7.4): 3.2671304
• Log P: 3.2671304
• 摩尔折射率: 94.1531 cm^3
• 极化性: 32.127968 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: 1.68
• LOG S: -2.8
• 极化表面积: 68.38 Å^2
• 可自由旋转的化学键: 5