4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid

• ChemBase编号: 5923
• 分子式: C21H13N3O4
• 平均质量: 371.34562
• 单一同位素质量: 371.09060591
• SMILES: c1(ccc(c2cc3cccnc3c(n2)c2cc(ccc2)[N+](=O)[O-])cc1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1nc(cc2c1nccc2)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H13N3O4/c25-21(26)14-8-6-13(7-9-14)18-12-16-4-2-10-22-19(16)20(23-18)15-3-1-5-17(11-15)24(27)28/h1-12H,(H,25,26)
• InChIKey: QTNUWEKKZHSUQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid
• IUPAC传统名: 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid
• 别名: 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid

登记号

• PubChem SID: 99444770; 160969348
• PubChem CID: 9999276

理论计算性质

JChem

• Acid pKa: 3.8412194
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.005398
• LogD (pH = 7.4): 1.41267
• Log P: 3.630396
• 摩尔折射率: 101.9317 cm^3
• 极化性: 42.16202 Å^3
• 极化表面积: 108.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.95
• LOG S: -5.18
• 溶解度: 2.48e-03 g/l

详细说明

DrugBank - DB08299

Drug information: experimental