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

• ChemBase编号: 426985
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1c(noc1c1ccccc1)CN1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H19N3O3/c24-20(25)17-9-5-4-8-16(17)15-10-11-23(12-15)13-18-21-19(26-22-18)14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,24,25)
• InChIKey: KYHMGZJJRAGSPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6580634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92099774
• LogD (pH = 7.4): 0.70344824
• Log P: 0.91550696
• 摩尔折射率: 109.1929 cm^3
• 极化性: 37.559578 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: 3.72
• LOG S: -4.92
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5