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

• ChemBase编号: 727571
• 分子式: C18H15F2N3O3
• 平均质量: 359.3268064
• 单一同位素质量: 359.1081478
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1F)F)N(Cc1ccccn1)C
• InChI: InChI=1S/C18H15F2N3O3/c1-23(9-12-5-2-3-8-21-12)18(24)14-10-26-16(22-14)11-25-15-7-4-6-13(19)17(15)20/h2-8,10H,9,11H2,1H3
• InChIKey: AOAPQSOIILFFRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-methyl-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-methyl-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-methyl-N-(2-pyridinylmethyl)-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): 2.094939
• LogD (pH = 7.4): 2.1123972
• Log P: 2.1126246
• 摩尔折射率: 88.0363 cm^3
• 极化性: 33.12526 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 1.26
• LOG S: -3.31
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6