2-(2-fluorophenoxymethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 529067
• 分子式: C16H14FN3O3S
• 平均质量: 347.3640632
• 单一同位素质量: 347.07399054
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)NCc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1coc(n1)COc1ccccc1F
• InChI: InChI=1S/C16H14FN3O3S/c1-10-19-11(9-24-10)6-18-16(21)13-7-23-15(20-13)8-22-14-5-3-2-4-12(14)17/h2-5,7,9H,6,8H2,1H3,(H,18,21)
• InChIKey: TYDOEWYXBGPFDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenoxymethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-fluorophenoxymethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-fluorophenoxy)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.023829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7447827
• LogD (pH = 7.4): 1.745755
• Log P: 1.7457767
• 摩尔折射率: 84.7292 cm^3
• 极化性: 32.062035 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -4.53
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6