3-({2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)thiophene-2-carboxylic acid

• ChemBase编号: 5606
• 分子式: C19H10F5NO4S
• 平均质量: 443.344016
• 单一同位素质量: 443.02506991
• SMILES: c1c(cc(c2cc(c(NC(=O)c3ccsc3C(=O)O)c(c2)F)F)cc1)OC(F)(F)F
• Canonical SMILES: Fc1cc(cc(c1NC(=O)c1ccsc1C(=O)O)F)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C19H10F5NO4S/c20-13-7-10(9-2-1-3-11(6-9)29-19(22,23)24)8-14(21)15(13)25-17(26)12-4-5-30-16(12)18(27)28/h1-8H,(H,25,26)(H,27,28)
• InChIKey: CGNHUSCKOHDSMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)thiophene-2-carboxylic acid
• IUPAC传统名: 3-({2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)thiophene-2-carboxylic acid
• 别名: 3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID

登记号

• PubChem SID: 160969034; 99444448
• PubChem CID: 15942658

理论计算性质

JChem

• Acid pKa: 3.1681266
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6862056
• LogD (pH = 7.4): 2.2074983
• Log P: 5.999336
• 摩尔折射率: 94.3769 cm^3
• 极化性: 36.36679 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: 4.73
• LOG S: -5.45
• 溶解度: 1.58e-03 g/l

详细说明

DrugBank - DB07977

Drug information: experimental