2-(2,3-difluorophenoxymethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 674576
• 分子式: C16H13F2N3O4
• 平均质量: 349.2889264
• 单一同位素质量: 349.08741235
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N(Cc1nocc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc(c1F)F)Cc1nocc1
• InChI: InChI=1S/C16H13F2N3O4/c1-21(7-10-5-6-25-20-10)16(22)12-8-24-14(19-12)9-23-13-4-2-3-11(17)15(13)18/h2-6,8H,7,9H2,1H3
• InChIKey: PGYJWHHYBFWSCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-(3-isoxazolylmethyl)-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6948425
• LogD (pH = 7.4): 1.6948426
• Log P: 1.6948426
• 摩尔折射率: 81.6352 cm^3
• 极化性: 30.17525 Å^3
• 极化表面积: 81.6 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: 6
• 质子供体: 0
• Log P: 0.74
• LOG S: -3.39
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6