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

• ChemBase编号: 314295
• 分子式: C18H18F2N4O3
• 平均质量: 376.3573264
• 单一同位素质量: 376.1346969
• SMILES: c1(c(nn(c1)C)C)C(NC(=O)c1noc(c1)COc1cc(c(cc1)F)F)C
• Canonical SMILES: Cn1nc(c(c1)C(NC(=O)c1noc(c1)COc1ccc(c(c1)F)F)C)C
• InChI: InChI=1S/C18H18F2N4O3/c1-10(14-8-24(3)22-11(14)2)21-18(25)17-7-13(27-23-17)9-26-12-4-5-15(19)16(20)6-12/h4-8,10H,9H2,1-3H3,(H,21,25)
• InChIKey: PSZUVAVRXGUMHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.186558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.269765
• LogD (pH = 7.4): 2.2704282
• Log P: 2.2704432
• 摩尔折射率: 105.0155 cm^3
• 极化性: 34.408157 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: 2.35
• LOG S: -5.95
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6