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

• ChemBase编号: 822544
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: n1c(onc1COC)CN(Cc1c(C(=O)O)cccc1)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1ccccc1C(=O)O)CC
• InChI: InChI=1S/C15H19N3O4/c1-3-18(9-14-16-13(10-21-2)17-22-14)8-11-6-4-5-7-12(11)15(19)20/h4-7H,3,8-10H2,1-2H3,(H,19,20)
• InChIKey: MKZYQLRVTUXKOQ-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}benzoic acid
• IUPAC传统名: 2-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}benzoic acid
• 别名: 2-[(ethyl{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3286352
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.85921746
• LogD (pH = 7.4): -1.3718318
• Log P: -0.8519458
• 摩尔折射率: 82.239 cm^3
• 极化性: 30.672966 Å^3
• 极化表面积: 88.69 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: 0.85
• LOG S: -2.15
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8