5-(2,6-difluorophenoxymethyl)-N-methyl-N-(pyrimidin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 743897
• 分子式: C17H14F2N4O3
• 平均质量: 360.3148664
• 单一同位素质量: 360.10339677
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1c(F)cccc1F)Cc1ccncn1
• InChI: InChI=1S/C17H14F2N4O3/c1-23(8-11-5-6-20-10-21-11)17(24)15-7-12(26-22-15)9-25-16-13(18)3-2-4-14(16)19/h2-7,10H,8-9H2,1H3
• InChIKey: YTFDDJKMICAKCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-(pyrimidin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-(pyrimidin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-methyl-N-(pyrimidin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6762525
• LogD (pH = 7.4): 1.6762751
• Log P: 1.6762755
• 摩尔折射率: 88.1406 cm^3
• 极化性: 32.309902 Å^3
• 极化表面积: 81.35 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: -0.87
• LOG S: -2.39
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6