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

• ChemBase编号: 703579
• 分子式: C15H19N3O5
• 平均质量: 321.32846
• 单一同位素质量: 321.13247072
• SMILES: n1c(onc1COC)CN(Cc1cc(C(=O)O)c(cc1)O)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1ccc(c(c1)C(=O)O)O)CC
• InChI: InChI=1S/C15H19N3O5/c1-3-18(8-14-16-13(9-22-2)17-23-14)7-10-4-5-12(19)11(6-10)15(20)21/h4-6,19H,3,7-9H2,1-2H3,(H,20,21)
• InChIKey: FDUGQBANXYAHQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3871138
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7174206
• LogD (pH = 7.4): -1.2089026
• Log P: -0.6993273
• 摩尔折射率: 84.2199 cm^3
• 极化性: 31.32657 Å^3
• 极化表面积: 108.92 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: 8
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.2
• 极化表面积: 108.92 Å^2
• 可自由旋转的化学键: 8