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

• ChemBase编号: 771885
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: n1c(noc1CN(C)C)c1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)c1noc(n1)CN(C)C
• InChI: InChI=1S/C13H17N3O2/c1-16(2)9-12-14-13(15-18-12)11-5-3-10(4-6-11)7-8-17/h3-6,17H,7-9H2,1-2H3
• InChIKey: ICFXHOGESDAWQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.82298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1449678
• LogD (pH = 7.4): 1.5812966
• Log P: 1.7608107
• 摩尔折射率: 81.5258 cm^3
• 极化性: 26.98455 Å^3
• 极化表面积: 62.39 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: 0.62
• LOG S: -0.52
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5