2-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-yl)benzoic acid

• ChemBase编号: 541283
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1c(onc1CCOC)CN1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: COCCc1noc(n1)CN1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C17H21N3O4/c1-23-9-7-15-18-16(24-19-15)11-20-8-6-12(10-20)13-4-2-3-5-14(13)17(21)22/h2-5,12H,6-11H2,1H3,(H,21,22)
• InChIKey: YALLVLPTDLFLEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-yl)benzoic acid
• IUPAC传统名: 2-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-yl)benzoic acid
• 别名: 2-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-pyrrolidinyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.668753
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0087297
• LogD (pH = 7.4): -1.1507379
• Log P: -1.0103681
• 摩尔折射率: 89.6848 cm^3
• 极化性: 33.47514 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.93
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7