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

• ChemBase编号: 399062
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(onc1CN1CC(c2c(C(=O)O)cccc2)CC1)C(C)(C)C
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C18H23N3O3/c1-18(2,3)17-19-15(20-24-17)11-21-9-8-12(10-21)13-6-4-5-7-14(13)16(22)23/h4-7,12H,8-11H2,1-3H3,(H,22,23)
• InChIKey: AOVQVRIKURKRMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6797094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0578563
• LogD (pH = 7.4): 0.567935
• Log P: 1.0561472
• 摩尔折射率: 92.2344 cm^3
• 极化性: 34.58696 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.96
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5