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

• ChemBase编号: 551177
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1c(noc1CC(C)C)CN(Cc1c(C(=O)O)cccc1)CC
• Canonical SMILES: CCN(Cc1ccccc1C(=O)O)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H23N3O3/c1-4-20(10-13-7-5-6-8-14(13)17(21)22)11-15-18-16(23-19-15)9-12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H,21,22)
• InChIKey: LXJCMRIRXJNNPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3230195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1012175
• LogD (pH = 7.4): 0.16394792
• Log P: 1.1514196
• 摩尔折射率: 89.5621 cm^3
• 极化性: 33.5446 Å^3
• 极化表面积: 79.46 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: 6
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.9
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 8