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

• ChemBase编号: 743202
• 分子式: C17H14ClFN4O3
• 平均质量: 376.7694632
• 单一同位素质量: 376.07384623
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C17H14ClFN4O3/c1-23(8-12-7-20-4-5-21-12)17(24)14-9-26-16(22-14)10-25-15-3-2-11(19)6-13(15)18/h2-7,9H,8,10H2,1H3
• InChIKey: UJRCCLYCCKUZLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.86
• LOG S: -2.52
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 90.4678 cm^3
• 极化性: 34.485214 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3562921
• LogD (pH = 7.4): 1.356295
• Log P: 1.356295