10-[3-(trifluoromethyl)phenyl]-10H-phenoxazine-4,6-dicarboxylic acid

• ChemBase编号: 2422
• 分子式: C21H12F3NO5
• 平均质量: 415.3188896
• 单一同位素质量: 415.06675715
• SMILES: FC(F)(F)c1cccc(N2c3cccc(c3Oc3c2cccc3C(=O)O)C(=O)O)c1
• Canonical SMILES: OC(=O)c1cccc2c1Oc1c(N2c2cccc(c2)C(F)(F)F)cccc1C(=O)O
• InChI: InChI=1S/C21H12F3NO5/c22-21(23,24)11-4-1-5-12(10-11)25-15-8-2-6-13(19(26)27)17(15)30-18-14(20(28)29)7-3-9-16(18)25/h1-10H,(H,26,27)(H,28,29)
• InChIKey: NQOOJFXBGLOGTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[3-(trifluoromethyl)phenyl]-10H-phenoxazine-4,6-dicarboxylic acid
• IUPAC传统名: 10-[3-(trifluoromethyl)phenyl]phenoxazine-4,6-dicarboxylic acid
• 别名: N-(M-Trifluoromethylphenyl) Phenoxazine-4,6-Dicarboxylic Acid

登记号

• PubChem SID: 160965873; 46507329
• PubChem CID: 4310

理论计算性质

JChem

• Acid pKa: 3.9468548
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4706378
• LogD (pH = 7.4): -0.98298556
• Log P: 5.0148616
• 摩尔折射率: 99.8874 cm^3
• 极化性: 36.50795 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.04
• LOG S: -4.71
• 溶解度: 8.17e-03 g/l

详细说明

DrugBank - DB02698

Drug information: experimental