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

• ChemBase编号: 833277
• 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)NCCc1ncsc1
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1F)NCCc1cscn1
• InChI: InChI=1S/C16H14FN3O3S/c17-12-3-1-2-4-14(12)22-8-15-20-13(7-23-15)16(21)18-6-5-11-9-24-10-19-11/h1-4,7,9-10H,5-6,8H2,(H,18,21)
• InChIKey: ODKRSFQHGIQUSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.8597151
• Log P: 1.8597246
• 摩尔折射率: 84.9879 cm^3
• 极化性: 32.13905 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
• Acid pKa: 12.212908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8594356

Provided by Chembridge

• Log P: 1.84
• LOG S: -4.56
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1