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

• ChemBase编号: 586764
• 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)NCc1n[nH]c(c1)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1F)F)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C16H14F2N4O3/c1-9-5-10(22-21-9)6-19-16(23)12-7-25-14(20-12)8-24-13-4-2-3-11(17)15(13)18/h2-5,7H,6,8H2,1H3,(H,19,23)(H,21,22)
• InChIKey: CWOBSOXVYPFENQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.049387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6102014
• LogD (pH = 7.4): 1.6103557
• Log P: 1.6103663
• 摩尔折射率: 84.1336 cm^3
• 极化性: 30.852446 Å^3
• 极化表面积: 93.04 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: 2
• Log P: 0.72
• LOG S: -2.35
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6