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

• ChemBase编号: 501886
• 分子式: C17H16FN3O3S
• 平均质量: 361.3906432
• 单一同位素质量: 361.08964061
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1coc(n1)COc1ccccc1F
• InChI: InChI=1S/C17H16FN3O3S/c1-2-11-10-25-16(20-11)7-19-17(22)13-8-24-15(21-13)9-23-14-6-4-3-5-12(14)18/h3-6,8,10H,2,7,9H2,1H3,(H,19,22)
• InChIKey: YNMHDEFKIQIHKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.951163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4461873
• LogD (pH = 7.4): 2.4463
• Log P: 2.4463124
• 摩尔折射率: 89.3561 cm^3
• 极化性: 33.88308 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.61
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7