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

• ChemBase编号: 759253
• 分子式: C18H18FN3O3S
• 平均质量: 375.4172232
• 单一同位素质量: 375.10529067
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1F)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H18FN3O3S/c1-11-12(2)26-17(21-11)7-8-20-18(23)14-9-25-16(22-14)10-24-15-6-4-3-5-13(15)19/h3-6,9H,7-8,10H2,1-2H3,(H,20,23)
• InChIKey: XJXQWZHUXUWYEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-(2-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-(2-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2125225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6274807
• LogD (pH = 7.4): 2.6286294
• Log P: 2.6286502
• 摩尔折射率: 94.4849 cm^3
• 极化性: 35.630512 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: 2.79
• LOG S: -5.66
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7