2-(2,3-difluorophenoxymethyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 358738
• 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)N(Cc1n[nH]cc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc(c1F)F)Cc1n[nH]cc1
• InChI: InChI=1S/C16H14F2N4O3/c1-22(7-10-5-6-19-21-10)16(23)12-8-25-14(20-12)9-24-13-4-2-3-11(17)15(13)18/h2-6,8H,7,9H2,1H3,(H,19,21)
• InChIKey: GZBBRZTXUDRXMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6344228
• LogD (pH = 7.4): 1.6344804
• Log P: 1.6344811
• 摩尔折射率: 83.8806 cm^3
• 极化性: 30.924353 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.63
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6