N-(2-{[5-(3,4-difluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}ethyl)acetamide

• ChemBase编号: 346445
• 分子式: C15H15F2N3O4
• 平均质量: 339.2941064
• 单一同位素质量: 339.10306242
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1noc(c1)COc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H15F2N3O4/c1-9(21)18-4-5-19-15(22)14-7-11(24-20-14)8-23-10-2-3-12(16)13(17)6-10/h2-3,6-7H,4-5,8H2,1H3,(H,18,21)(H,19,22)
• InChIKey: QROMSGPOZGFQRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[5-(3,4-difluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}ethyl)acetamide
• IUPAC传统名: N-(2-{[5-(3,4-difluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}ethyl)acetamide
• 别名: N-[2-(acetylamino)ethyl]-5-[(3,4-difluorophenoxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.162962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5920274
• LogD (pH = 7.4): 0.5920209
• Log P: 0.59202754
• 摩尔折射率: 79.8828 cm^3
• 极化性: 29.49066 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: -0.53
• LOG S: -2.53
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7