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

• ChemBase编号: 865914
• 分子式: C18H18FN3O3S
• 平均质量: 375.4172232
• 单一同位素质量: 375.10529067
• SMILES: c1(nc(sc1C)C)C(NC(=O)c1nc(oc1)COc1c(F)cccc1)C
• Canonical SMILES: Cc1sc(c(n1)C(NC(=O)c1coc(n1)COc1ccccc1F)C)C
• InChI: InChI=1S/C18H18FN3O3S/c1-10(17-11(2)26-12(3)21-17)20-18(23)14-8-25-16(22-14)9-24-15-7-5-4-6-13(15)19/h4-8,10H,9H2,1-3H3,(H,20,23)
• InChIKey: RVHHPBVHEQIAIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.167695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9570856
• LogD (pH = 7.4): 2.9603531
• Log P: 2.9604018
• 摩尔折射率: 94.2794 cm^3
• 极化性: 35.630234 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: 2.97
• LOG S: -5.45
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6