5-(2,6-difluorophenoxymethyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 436080
• 分子式: C19H18F2N4O3
• 平均质量: 388.3680264
• 单一同位素质量: 388.1346969
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C19H18F2N4O3/c1-11-8-12(2)24-17(23-11)6-7-22-19(26)16-9-13(28-25-16)10-27-18-14(20)4-3-5-15(18)21/h3-5,8-9H,6-7,10H2,1-2H3,(H,22,26)
• InChIKey: CUUTXZPZGMKVAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.393326
• LogD (pH = 7.4): 2.3940716
• Log P: 2.3940878
• 摩尔折射率: 97.1592 cm^3
• 极化性: 35.80162 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -6.18
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7