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

• ChemBase编号: 751774
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: n1c(noc1CN(CCO)CC)c1ccccc1
• Canonical SMILES: OCCN(Cc1onc(n1)c1ccccc1)CC
• InChI: InChI=1S/C13H17N3O2/c1-2-16(8-9-17)10-12-14-13(15-18-12)11-6-4-3-5-7-11/h3-7,17H,2,8-10H2,1H3
• InChIKey: QLPQRFPDECWECT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20463352
• LogD (pH = 7.4): 1.6940322
• Log P: 1.9051819
• 摩尔折射率: 80.9958 cm^3
• 极化性: 27.064735 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.01
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5