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

• ChemBase编号: 642701
• 分子式: C16H17F2N3O4
• 平均质量: 353.3206864
• 单一同位素质量: 353.11871248
• SMILES: c1(C(=O)N(C(C(=O)NC)C)C)nc(oc1)COc1c(c(F)ccc1)F
• Canonical SMILES: CNC(=O)C(N(C(=O)c1coc(n1)COc1cccc(c1F)F)C)C
• InChI: InChI=1S/C16H17F2N3O4/c1-9(15(22)19-2)21(3)16(23)11-7-25-13(20-11)8-24-12-6-4-5-10(17)14(12)18/h4-7,9H,8H2,1-3H3,(H,19,22)
• InChIKey: OFSATQNLQDMPDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(2,3-difluorophenoxymethyl)-1,3-oxazol-4-yl]-N-methylformamido}-N-methylpropanamide
• IUPAC传统名: 2-{1-[2-(2,3-difluorophenoxymethyl)-1,3-oxazol-4-yl]-N-methylformamido}-N-methylpropanamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-methyl-N-[1-methyl-2-(methylamino)-2-oxoethyl]-1,3-oxazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.296276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98783314
• LogD (pH = 7.4): 0.9878331
• Log P: 0.98783314
• 摩尔折射率: 83.4002 cm^3
• 极化性: 31.29535 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: -1.13
• LOG S: -2.12
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6