6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexanoic acid

• ChemBase编号: 5352
• 分子式: C17H18O4
• 平均质量: 286.32242
• 单一同位素质量: 286.12050906
• SMILES: c1cc2c(cc1)C(=O)C(=C(C2=O)CCCCCC(=O)O)C
• Canonical SMILES: OC(=O)CCCCCC1=C(C)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H18O4/c1-11-12(7-3-2-4-10-15(18)19)17(21)14-9-6-5-8-13(14)16(11)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19)
• InChIKey: ICGRXHWXPCXIKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexanoic acid
• IUPAC传统名: 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoic acid
• 别名: 6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANOIC ACID

登记号

• PubChem SID: 160968781; 99444185
• PubChem CID: 10708341

理论计算性质

JChem

• Acid pKa: 3.9882305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6672357
• LogD (pH = 7.4): 0.022238709
• Log P: 3.1880205
• 摩尔折射率: 79.5678 cm^3
• 极化性: 30.238995 Å^3
• 极化表面积: 71.44 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: 2.59
• LOG S: -4.08
• 溶解度: 2.37e-02 g/l

详细说明

DrugBank - DB07714

Drug information: experimental