4-[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxylic acid

• ChemBase编号: 122006
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: n1(nnc2c(c1=O)cccc2)CC1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCC(CC1)Cn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C15H17N3O3/c19-14-12-3-1-2-4-13(12)16-17-18(14)9-10-5-7-11(8-6-10)15(20)21/h1-4,10-11H,5-9H2,(H,20,21)
• InChIKey: TWQKNZCDGPEWJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxylic acid
• IUPAC传统名: 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxylic acid
• 别名: 4-((4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)methyl)cyclohexanecarboxylic acid

登记号

• PubChem SID: 162216359
• PubChem CID: 7061922

理论计算性质

• Acid pKa: 3.6864967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5378363
• LogD (pH = 7.4): 0.03882484
• Log P: 3.349688
• 摩尔折射率: 80.0627 cm^3
• 极化性: 28.672392 Å^3
• 极化表面积: 82.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true