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

• ChemBase编号: 729372
• 分子式: C17H13ClFN3O3
• 平均质量: 361.7548232
• 单一同位素质量: 361.06294719
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCc1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C17H13ClFN3O3/c18-13-6-12(19)3-4-15(13)24-10-16-22-14(9-25-16)17(23)21-8-11-2-1-5-20-7-11/h1-7,9H,8,10H2,(H,21,23)
• InChIKey: VWKHWJIMCHNOGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1305065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.196292
• LogD (pH = 7.4): 2.2677987
• Log P: 2.2688196
• 摩尔折射率: 88.2502 cm^3
• 极化性: 33.496075 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: 2.61
• LOG S: -4.77
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6