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

• ChemBase编号: 665166
• 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)NCCc1nccnc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C17H14ClFN4O3/c18-13-7-11(19)1-2-15(13)25-10-16-23-14(9-26-16)17(24)22-4-3-12-8-20-5-6-21-12/h1-2,5-9H,3-4,10H2,(H,22,24)
• InChIKey: ZDSRXOMSZNUVOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.212904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3696272
• LogD (pH = 7.4): 1.3696257
• Log P: 1.3696316
• 摩尔折射率: 90.2705 cm^3
• 极化性: 34.486687 Å^3
• 极化表面积: 90.14 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: 1.78
• LOG S: -4.81
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7