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

• ChemBase编号: 434416
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: n1c(onc1COC)CN(Cc1c(c(OCC)ccc1)O)CC
• Canonical SMILES: CCOc1cccc(c1O)CN(Cc1onc(n1)COC)CC
• InChI: InChI=1S/C16H23N3O4/c1-4-19(10-15-17-14(11-21-3)18-23-15)9-12-7-6-8-13(16(12)20)22-5-2/h6-8,20H,4-5,9-11H2,1-3H3
• InChIKey: UWHUXXVFUXMAID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.183898
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.70607
• LogD (pH = 7.4): 1.9946737
• Log P: 2.1243076
• 摩尔折射率: 88.1755 cm^3
• 极化性: 33.29046 Å^3
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.44
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 9