5-(2,6-difluorophenoxymethyl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 387344
• 分子式: C18H18F2N4O3
• 平均质量: 376.3573264
• 单一同位素质量: 376.1346969
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C18H18F2N4O3/c1-11-8-12(2)24(22-11)7-6-21-18(25)16-9-13(27-23-16)10-26-17-14(19)4-3-5-15(17)20/h3-5,8-9H,6-7,10H2,1-2H3,(H,21,25)
• InChIKey: KCVUTZJPUSNULX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.160811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1276977
• LogD (pH = 7.4): 2.1306329
• Log P: 2.1306772
• 摩尔折射率: 105.2228 cm^3
• 极化性: 34.4159 Å^3
• 极化表面积: 82.18 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: 2.31
• LOG S: -6.11
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7