5-(methoxymethyl)-N-(4-{5-methyl-4-[(4,4,4-trifluorobutanamido)methyl]-1,3-oxazol-2-yl}phenyl)thiophene-2-carboxamide

• ChemBase编号: 392385
• 分子式: C22H22F3N3O4S
• 平均质量: 481.4879896
• 单一同位素质量: 481.12831186
• SMILES: n1c(oc(c1CNC(=O)CCC(F)(F)F)C)c1ccc(NC(=O)c2sc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(s1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)CCC(F)(F)F
• InChI: InChI=1S/C22H22F3N3O4S/c1-13-17(11-26-19(29)9-10-22(23,24)25)28-21(32-13)14-3-5-15(6-4-14)27-20(30)18-8-7-16(33-18)12-31-2/h3-8H,9-12H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: MXLJARVWCSSESJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-(4-{5-methyl-4-[(4,4,4-trifluorobutanamido)methyl]-1,3-oxazol-2-yl}phenyl)thiophene-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-(4-{5-methyl-4-[(4,4,4-trifluorobutanamido)methyl]-1,3-oxazol-2-yl}phenyl)thiophene-2-carboxamide
• 别名: 5-(methoxymethyl)-N-[4-(5-methyl-4-{[(4,4,4-trifluorobutanoyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.644697
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.513799
• LogD (pH = 7.4): 3.5137808
• Log P: 3.5138042
• 摩尔折射率: 128.1995 cm^3
• 极化性: 43.792736 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -6.7
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8