3-{[2-(2,3-difluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}-N,2-dimethylpropanamide

• ChemBase编号: 668591
• 分子式: C16H17F2N3O4
• 平均质量: 353.3206864
• 单一同位素质量: 353.11871248
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NCC(C(=O)NC)C
• Canonical SMILES: CC(C(=O)NC)CNC(=O)c1coc(n1)COc1cccc(c1F)F
• InChI: InChI=1S/C16H17F2N3O4/c1-9(15(22)19-2)6-20-16(23)11-7-25-13(21-11)8-24-12-5-3-4-10(17)14(12)18/h3-5,7,9H,6,8H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: NEOPAQYHMAKAMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2,3-difluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}-N,2-dimethylpropanamide
• IUPAC传统名: 3-{[2-(2,3-difluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}-N,2-dimethylpropanamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-[2-methyl-3-(methylamino)-3-oxopropyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.20655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.97539175
• LogD (pH = 7.4): 0.97538584
• Log P: 0.97539186
• 摩尔折射率: 83.2835 cm^3
• 极化性: 31.295513 Å^3
• 极化表面积: 93.46 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: 2
• Log P: -0.54
• LOG S: -2.62
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7