4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid

• ChemBase编号: 5142
• 分子式: C12H11N3O5
• 平均质量: 277.23284
• 单一同位素质量: 277.06987047
• SMILES: c1cc(cc(c1)c1nc(CCCC(=O)O)on1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCCc1onc(n1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)
• InChIKey: LQQYZJRCWBRIMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
• IUPAC传统名: 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
• 别名: 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID

登记号

• PubChem SID: 99443969; 160968572
• PubChem CID: 2797541

理论计算性质

JChem

• Acid pKa: 4.05528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0739113
• LogD (pH = 7.4): -0.6189171
• Log P: 2.5308652
• 摩尔折射率: 79.3449 cm^3
• 极化性: 25.602612 Å^3
• 极化表面积: 122.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.93
• LOG S: -3.14
• 溶解度: 1.99e-01 g/l

详细说明

DrugBank - DB07498

Drug information: experimental