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

• ChemBase编号: 726195
• 分子式: C16H14F2N4O3
• 平均质量: 348.3041664
• 单一同位素质量: 348.10339677
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1coc(n1)COc1cccc(c1F)F
• InChI: InChI=1S/C16H14F2N4O3/c1-22-7-10(6-20-22)5-19-16(23)12-8-25-14(21-12)9-24-13-4-2-3-11(17)15(13)18/h2-4,6-8H,5,9H2,1H3,(H,19,23)
• InChIKey: QBMFQZXWXVJXJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.098245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4529284
• LogD (pH = 7.4): 1.4530005
• Log P: 1.4530092
• 摩尔折射率: 94.7221 cm^3
• 极化性: 30.849981 Å^3
• 极化表面积: 82.18 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: 1.61
• LOG S: -4.72
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6