2-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-yl]benzoic acid

• ChemBase编号: 605352
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: n1c(noc1c1ccccc1)N1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H17N3O3/c23-18(24)16-9-5-4-8-15(16)14-10-11-22(12-14)19-20-17(25-21-19)13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,23,24)
• InChIKey: OJPDFJKMUMQEDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0352883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.549361
• LogD (pH = 7.4): 0.8865271
• Log P: 4.0250287
• 摩尔折射率: 105.5141 cm^3
• 极化性: 35.330822 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.39
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4