2-methyl-2-{4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}formamido)methyl]phenoxy}propanoic acid

• ChemBase编号: 4866
• 分子式: C23H21F3N2O4S
• 平均质量: 478.4840496
• 单一同位素质量: 478.11741282
• SMILES: Cc1nc(sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)CNC(=O)c1sc(nc1C)c1ccc(cc1)C(F)(F)F)(C)C
• InChI: InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)
• InChIKey: ILUPZUOBHCUBKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-{4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}formamido)methyl]phenoxy}propanoic acid
• IUPAC传统名: 2-methyl-2-{4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}formamido)methyl]phenoxy}propanoic acid
• 别名: 2-METHYL-2-(4-{[({4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL]-1,3-THIAZOL-5-YL}CARBONYL)AMINO]METHYL}PHENOXY)PROPANOIC ACID

登记号

• PubChem SID: 160968298; 99443686
• PubChem CID: 9956726

理论计算性质

JChem

• Acid pKa: 3.780178
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.197166
• LogD (pH = 7.4): 1.6474565
• Log P: 4.9190984
• 摩尔折射率: 127.06 cm^3
• 极化性: 44.119663 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.75
• LOG S: -5.92
• 溶解度: 5.82e-04 g/l

详细说明

DrugBank - DB07215

Drug information: experimental