2-(2-chloro-4-fluorophenoxymethyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 428359
• 分子式: C17H16ClFN4O3
• 平均质量: 378.7853432
• 单一同位素质量: 378.08949629
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNC(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H16ClFN4O3/c1-2-23-6-5-20-15(23)8-21-17(24)13-9-26-16(22-13)10-25-14-4-3-11(19)7-12(14)18/h3-7,9H,2,8,10H2,1H3,(H,21,24)
• InChIKey: RWMHCPFRRLHJKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.12993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4842644
• LogD (pH = 7.4): 2.0047932
• Log P: 2.0216725
• 摩尔折射率: 92.3342 cm^3
• 极化性: 34.855022 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -5.02
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6