2-(2,3-difluorophenoxymethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 710849
• 分子式: C17H15F2N3O4
• 平均质量: 363.3155064
• 单一同位素质量: 363.10306242
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1coc(n1)COc1cccc(c1F)F)C
• InChI: InChI=1S/C17H15F2N3O4/c1-10-6-11(26-21-10)7-22(2)17(23)13-8-25-15(20-13)9-24-14-5-3-4-12(18)16(14)19/h3-6,8H,7,9H2,1-2H3
• InChIKey: VFMJYLUTJGLWFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-methyl-N-[(3-methyl-5-isoxazolyl)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): 1.6647376
• LogD (pH = 7.4): 1.6647419
• Log P: 1.664742
• 摩尔折射率: 86.6264 cm^3
• 极化性: 31.91108 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: 1.01
• LOG S: -3.14
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6