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

• ChemBase编号: 321417
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: n1c(onc1COC)CN(Cc1c(OCC(=O)O)cccc1)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1ccccc1OCC(=O)O)CC
• InChI: InChI=1S/C16H21N3O5/c1-3-19(9-15-17-14(10-22-2)18-24-15)8-12-6-4-5-7-13(12)23-11-16(20)21/h4-7H,3,8-11H2,1-2H3,(H,20,21)
• InChIKey: SSKIVCIRXJPFKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7289193
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7540978
• LogD (pH = 7.4): -1.7151704
• Log P: -0.70359385
• 摩尔折射率: 87.5306 cm^3
• 极化性: 33.247715 Å^3
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.61
• LOG S: -4.24
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 10