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

• ChemBase编号: 721931
• 分子式: C17H14F2N4O3
• 平均质量: 360.3148664
• 单一同位素质量: 360.10339677
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NCCc1nccnc1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1F)F)NCCc1cnccn1
• InChI: InChI=1S/C17H14F2N4O3/c18-12-2-1-3-14(16(12)19)25-10-15-23-13(9-26-15)17(24)22-5-4-11-8-20-6-7-21-11/h1-3,6-9H,4-5,10H2,(H,22,24)
• InChIKey: OCAROLOSQPGQJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.212901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9082845
• LogD (pH = 7.4): 0.908283
• Log P: 0.90828896
• 摩尔折射率: 85.6821 cm^3
• 极化性: 32.30174 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: 1.17
• LOG S: -4.41
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7