2-{1-[2-(3-fluorophenoxymethyl)-1,3-oxazol-4-yl]-N-methylformamido}-N-methylacetamide

• ChemBase编号: 377299
• 分子式: C15H16FN3O4
• 平均质量: 321.3036432
• 单一同位素质量: 321.11248423
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(C(=O)c1coc(n1)COc1cccc(c1)F)C
• InChI: InChI=1S/C15H16FN3O4/c1-17-13(20)7-19(2)15(21)12-8-23-14(18-12)9-22-11-5-3-4-10(16)6-11/h3-6,8H,7,9H2,1-2H3,(H,17,20)
• InChIKey: XZHUSUBAMXAMGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(3-fluorophenoxymethyl)-1,3-oxazol-4-yl]-N-methylformamido}-N-methylacetamide
• IUPAC传统名: 2-{1-[2-(3-fluorophenoxymethyl)-1,3-oxazol-4-yl]-N-methylformamido}-N-methylacetamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.274071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27636695
• LogD (pH = 7.4): 0.2763669
• Log P: 0.27636695
• 摩尔折射率: 78.6899 cm^3
• 极化性: 29.67686 Å^3
• 极化表面积: 84.67 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: -1.39
• LOG S: -1.67
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6