4-[5-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

• ChemBase编号: 325764
• 分子式: C14H13N3O3
• 平均质量: 271.27132
• 单一同位素质量: 271.09569129
• SMILES: n1c(noc1CN1CC=CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CN1CC=CC1
• InChI: InChI=1S/C14H13N3O3/c18-14(19)11-5-3-10(4-6-11)13-15-12(20-16-13)9-17-7-1-2-8-17/h1-6H,7-9H2,(H,18,19)
• InChIKey: VSZZVUWPWQXUEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• IUPAC传统名: 4-[5-(2,5-dihydropyrrol-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• 别名: 4-[5-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 6.776385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5255838
• LogD (pH = 7.4): -1.0329105
• Log P: 2.18796
• 摩尔折射率: 85.5607 cm^3
• 极化性: 27.821259 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: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.76
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4