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

• ChemBase编号: 628508
• 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)NC(c1nc(cs1)C)C
• Canonical SMILES: Cc1csc(n1)C(NC(=O)c1coc(n1)COc1ccccc1F)C
• InChI: InChI=1S/C17H16FN3O3S/c1-10-9-25-17(19-10)11(2)20-16(22)13-7-24-15(21-13)8-23-14-6-4-3-5-12(14)18/h3-7,9,11H,8H2,1-2H3,(H,20,22)
• InChIKey: PMNROEGKHDFLMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.079566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.314413
• LogD (pH = 7.4): 2.3145313
• Log P: 2.3145409
• 摩尔折射率: 89.2231 cm^3
• 极化性: 33.883137 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: 2.52
• LOG S: -5.12
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6