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

• ChemBase编号: 646497
• 分子式: C14H18ClN3O3
• 平均质量: 311.76402
• 单一同位素质量: 311.10366913
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(CCO)CCO
• Canonical SMILES: OCCN(Cc1onc(n1)Cc1ccccc1Cl)CCO
• InChI: InChI=1S/C14H18ClN3O3/c15-12-4-2-1-3-11(12)9-13-16-14(21-17-13)10-18(5-7-19)6-8-20/h1-4,19-20H,5-10H2
• InChIKey: HHLWFBBVBFQKBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(2-hydroxyethyl)amino]ethan-1-ol
• IUPAC传统名: 2-[({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(2-hydroxyethyl)amino]ethanol
• 别名: 2,2'-({[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}imino)diethanol

理论计算性质

JChem

• Acid pKa: 15.291231
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.57869136
• LogD (pH = 7.4): 1.3613989
• Log P: 1.3904186
• 摩尔折射率: 81.2795 cm^3
• 极化性: 30.702393 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.84
• LOG S: -1.28
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 8