2-(2-chloro-4-fluorophenoxymethyl)-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 418577
• 分子式: C14H14ClFN2O4
• 平均质量: 328.7233632
• 单一同位素质量: 328.06261284
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C14H14ClFN2O4/c1-20-5-4-17-14(19)11-7-22-13(18-11)8-21-12-3-2-9(16)6-10(12)15/h2-3,6-7H,4-5,8H2,1H3,(H,17,19)
• InChIKey: KSEXNPCHRAZPLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.188337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7150432
• LogD (pH = 7.4): 1.715037
• Log P: 1.7150433
• 摩尔折射率: 76.838 cm^3
• 极化性: 29.275618 Å^3
• 极化表面积: 73.59 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: 2.2
• LOG S: -3.9
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6