2-chloro-4-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-6-methoxyphenol

• ChemBase编号: 579320
• 分子式: C15H20ClN3O4
• 平均质量: 341.79
• 单一同位素质量: 341.11423382
• SMILES: n1c(onc1COC)CN(Cc1cc(c(c(c1)OC)O)Cl)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1cc(Cl)c(c(c1)OC)O)CC
• InChI: InChI=1S/C15H20ClN3O4/c1-4-19(8-14-17-13(9-21-2)18-23-14)7-10-5-11(16)15(20)12(6-10)22-3/h5-6,20H,4,7-9H2,1-3H3
• InChIKey: WIDZUNKMPSDGNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-6-methoxyphenol
• IUPAC传统名: 2-chloro-4-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-6-methoxyphenol
• 别名: 2-chloro-4-[(ethyl{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.480476
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.553303
• LogD (pH = 7.4): 2.276784
• Log P: 2.3387117
• 摩尔折射率: 88.2317 cm^3
• 极化性: 33.400272 Å^3
• 极化表面积: 80.85 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: 7
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.7
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 8