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

• ChemBase编号: 835633
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: n1c(onc1COC)CN(Cc1c(O)cccc1OC)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1c(O)cccc1OC)CC
• InChI: InChI=1S/C15H21N3O4/c1-4-18(9-15-16-14(10-20-2)17-22-15)8-11-12(19)6-5-7-13(11)21-3/h5-7,19H,4,8-10H2,1-3H3
• InChIKey: ORNLUSVRUPLLCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.701953
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7540034
• LogD (pH = 7.4): 1.7010411
• Log P: 1.7745236
• 摩尔折射率: 83.4269 cm^3
• 极化性: 31.45615 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: 0.79
• LOG S: -0.52
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 8