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

• ChemBase编号: 449845
• 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)NCc1ncc(nc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H14ClFN4O3/c1-10-5-21-12(6-20-10)7-22-17(24)14-8-26-16(23-14)9-25-15-3-2-11(19)4-13(15)18/h2-6,8H,7,9H2,1H3,(H,22,24)
• InChIKey: ASGSIIPZULZAMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.038111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2639738
• LogD (pH = 7.4): 1.26398
• Log P: 1.2639891
• 摩尔折射率: 90.1626 cm^3
• 极化性: 34.4147 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.15
• LOG S: -5.15
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6