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

• ChemBase编号: 537929
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: n1c(noc1CN1CC(NC(=O)C)CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H18N4O4/c1-10(21)17-13-6-7-20(8-13)9-14-18-15(19-24-14)11-2-4-12(5-3-11)16(22)23/h2-5,13H,6-9H2,1H3,(H,17,21)(H,22,23)
• InChIKey: IKFUSEBYTBPBTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6894076
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8144646
• LogD (pH = 7.4): -2.379996
• Log P: -1.8103449
• 摩尔折射率: 97.1713 cm^3
• 极化性: 32.998226 Å^3
• 极化表面积: 108.56 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: 7
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.0
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 5