5-(2,4-difluorophenoxymethyl)-N-[2-(pyrazin-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 520516
• 分子式: C17H14F2N4O3
• 平均质量: 360.3148664
• 单一同位素质量: 360.10339677
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCc1nccnc1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C17H14F2N4O3/c18-11-1-2-16(14(19)7-11)25-10-13-8-15(23-26-13)17(24)22-4-3-12-9-20-5-6-21-12/h1-2,5-9H,3-4,10H2,(H,22,24)
• InChIKey: BURSVRSIGRQCCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-[2-(pyrazin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-[2-(pyrazin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-[2-(2-pyrazinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1777732
• LogD (pH = 7.4): 1.1777711
• Log P: 1.1777776
• 摩尔折射率: 86.9652 cm^3
• 极化性: 32.307552 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: 1.25
• LOG S: -4.86
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7