6-[2-(4-hydroxy-3-nitrophenyl)acetamido]hexanoate

• ChemBase编号: 5919
• 分子式: C14H17N2O6-
• 平均质量: 309.29458
• 单一同位素质量: 309.10866127
• SMILES: c1(cc([N+](=O)[O-])c(O)cc1)CC(=O)NCCCCCC(=O)[O-]
• Canonical SMILES: O=C(Cc1ccc(c(c1)[N+](=O)[O-])O)NCCCCCC(=O)[O-]
• InChI: InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)/p-1
• InChIKey: XAYGJFACOIKJCT-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 6-[2-(4-hydroxy-3-nitrophenyl)acetamido]hexanoate
• IUPAC传统名: 6-[2-(4-hydroxy-3-nitrophenyl)acetamido]hexanoate
• 别名: 4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION

登记号

• PubChem SID: 99444766; 160969344
• PubChem CID: 3256859

理论计算性质

JChem

• Acid pKa: 4.479628
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4508228
• LogD (pH = 7.4): -2.2772498
• Log P: 1.556941
• 摩尔折射率: 88.9682 cm^3
• 极化性: 29.281374 Å^3
• 极化表面积: 135.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.74
• LOG S: -3.56
• 溶解度: 9.08e-02 g/l

详细说明

DrugBank - DB08295

Drug information: experimental