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

• ChemBase编号: 419705
• 分子式: C19H20F2N4O3
• 平均质量: 390.3839064
• 单一同位素质量: 390.15034696
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(CCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN(C(=O)c1noc(c1)COc1c(F)cccc1F)C
• InChI: InChI=1S/C19H20F2N4O3/c1-12-9-13(2)25(22-12)8-7-24(3)19(26)17-10-14(28-23-17)11-27-18-15(20)5-4-6-16(18)21/h4-6,9-10H,7-8,11H2,1-3H3
• InChIKey: MUQFOWJELZNZPR-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]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3513744
• LogD (pH = 7.4): 2.3543155
• Log P: 2.3543532
• 摩尔折射率: 110.1195 cm^3
• 极化性: 36.233864 Å^3
• 极化表面积: 73.39 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: 0
• Log P: 2.0
• LOG S: -4.89
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7