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

• ChemBase编号: 821676
• 分子式: C17H16F2N4O3
• 平均质量: 362.3307464
• 单一同位素质量: 362.11904683
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc(c1F)F)CCc1c[nH]nc1
• InChI: InChI=1S/C17H16F2N4O3/c1-23(6-5-11-7-20-21-8-11)17(24)13-9-26-15(22-13)10-25-14-4-2-3-12(18)16(14)19/h2-4,7-9H,5-6,10H2,1H3,(H,20,21)
• InChIKey: NSXPSKAZPVVZQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8415295
• LogD (pH = 7.4): 1.8416686
• Log P: 1.8416704
• 摩尔折射率: 89.1578 cm^3
• 极化性: 32.73886 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.09
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 7