2-(2,3-difluorophenoxymethyl)-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 622644
• 分子式: C20H19F2N3O3
• 平均质量: 387.3799664
• 单一同位素质量: 387.13944792
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NC(Cc1nc(ccc1)C)C
• Canonical SMILES: Cc1cccc(n1)CC(NC(=O)c1coc(n1)COc1cccc(c1F)F)C
• InChI: InChI=1S/C20H19F2N3O3/c1-12-5-3-6-14(23-12)9-13(2)24-20(26)16-10-28-18(25-16)11-27-17-8-4-7-15(21)19(17)22/h3-8,10,13H,9,11H2,1-2H3,(H,24,26)
• InChIKey: GPARSDZBBSGAHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.3354435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4875596
• LogD (pH = 7.4): 2.6709633
• Log P: 2.6739066
• 摩尔折射率: 96.8493 cm^3
• 极化性: 36.69873 Å^3

Provided by Chembridge

• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.5