2-(2-chloro-4-fluorophenoxymethyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 714974
• 分子式: C15H12ClFN4O4
• 平均质量: 366.7315832
• 单一同位素质量: 366.05311078
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCc1nnc(o1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C15H12ClFN4O4/c1-8-20-21-13(25-8)5-18-15(22)11-6-24-14(19-11)7-23-12-3-2-9(17)4-10(12)16/h2-4,6H,5,7H2,1H3,(H,18,22)
• InChIKey: UPVKGMMKIMKSIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.844593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66416264
• LogD (pH = 7.4): 0.664149
• Log P: 0.6641628
• 摩尔折射率: 85.1004 cm^3
• 极化性: 31.4841 Å^3
• 极化表面积: 103.28 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: 7
• 质子供体: 1
• Log P: 0.68
• LOG S: -4.29
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 6