5-(2,6-difluorophenoxymethyl)-N-(furan-3-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 729891
• 分子式: C17H14F2N2O4
• 平均质量: 348.3008664
• 单一同位素质量: 348.09216338
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(Cc1cocc1)C
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)N(Cc1ccoc1)C
• InChI: InChI=1S/C17H14F2N2O4/c1-21(8-11-5-6-23-9-11)17(22)15-7-12(25-20-15)10-24-16-13(18)3-2-4-14(16)19/h2-7,9H,8,10H2,1H3
• InChIKey: VPEHHKMIKBUOMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-(furan-3-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-(furan-3-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-(3-furylmethyl)-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6585596
• LogD (pH = 7.4): 2.6585596
• Log P: 2.6585596
• 摩尔折射率: 84.5119 cm^3
• 极化性: 30.980377 Å^3
• 极化表面积: 68.71 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: 0.85
• LOG S: -2.47
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 6