5-(2,6-difluorophenoxymethyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 586302
• 分子式: C17H16F2N4O3
• 平均质量: 362.3307464
• 单一同位素质量: 362.11904683
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1noc(c1)COc1c(F)cccc1F)C
• InChI: InChI=1S/C17H16F2N4O3/c1-22(8-11-7-20-23(2)9-11)17(24)15-6-12(26-21-15)10-25-16-13(18)4-3-5-14(16)19/h3-7,9H,8,10H2,1-2H3
• InChIKey: DRFZYZWNPFNKOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9460937
• LogD (pH = 7.4): 1.946173
• Log P: 1.946174
• 摩尔折射率: 100.9019 cm^3
• 极化性: 32.66938 Å^3
• 极化表面积: 73.39 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: 0
• Log P: 1.17
• LOG S: -3.9
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6