2-({2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)cyclopenta-1,3-diene-1-carboxylic acid

• ChemBase编号: 5607
• 分子式: C20H10F7NO4
• 平均质量: 461.2865224
• 单一同位素质量: 461.04980535
• SMILES: OC(=O)C1=C(C=CC1)C(=O)Nc1c(F)c(F)c(c(F)c1F)c1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C(C1=C(CC=C1)C(=O)O)Nc1c(F)c(F)c(c(c1F)F)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C20H10F7NO4/c21-13-12(8-3-1-4-9(7-8)32-20(25,26)27)14(22)16(24)17(15(13)23)28-18(29)10-5-2-6-11(10)19(30)31/h1-5,7H,6H2,(H,28,29)(H,30,31)
• InChIKey: ULMUPVXFUDHRGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)cyclopenta-1,3-diene-1-carboxylic acid
• IUPAC传统名: 2-({2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)cyclopenta-1,3-diene-1-carboxylic acid
• 别名: 2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC ACID

登记号

• PubChem SID: 160969035; 99444449
• PubChem CID: 46937112

理论计算性质

JChem

• Acid pKa: 2.563649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6143112
• LogD (pH = 7.4): 1.9426538
• Log P: 5.452554
• 摩尔折射率: 94.586 cm^3
• 极化性: 35.73504 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.97
• LOG S: -4.51
• 溶解度: 1.43e-02 g/l

详细说明

DrugBank - DB07978

Drug information: experimental