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

• ChemBase编号: 623480
• 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)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1coc(n1)COc1cccc(c1F)F
• InChI: InChI=1S/C17H14F2N4O3/c1-10-5-21-11(6-20-10)7-22-17(24)13-8-26-15(23-13)9-25-14-4-2-3-12(18)16(14)19/h2-6,8H,7,9H2,1H3,(H,22,24)
• InChIKey: KUOYPGNBLXLECG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.038109
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.80263114
• LogD (pH = 7.4): 0.80263734
• Log P: 0.8026464
• 摩尔折射率: 85.5742 cm^3
• 极化性: 32.23059 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: 1.54
• LOG S: -4.74
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6