N-[(2,5-difluorophenyl)methyl]-3-ethyl-4-methyl-1,2-oxazol-5-amine

• ChemBase编号: 476719
• 分子式: C13H14F2N2O
• 平均质量: 252.2598664
• 单一同位素质量: 252.10741952
• SMILES: c1(c(onc1CC)NCc1c(ccc(c1)F)F)C
• Canonical SMILES: CCc1noc(c1C)NCc1cc(F)ccc1F
• InChI: InChI=1S/C13H14F2N2O/c1-3-12-8(2)13(18-17-12)16-7-9-6-10(14)4-5-11(9)15/h4-6,16H,3,7H2,1-2H3
• InChIKey: YQAUPVHOWLEUGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-difluorophenyl)methyl]-3-ethyl-4-methyl-1,2-oxazol-5-amine
• IUPAC传统名: N-[(2,5-difluorophenyl)methyl]-3-ethyl-4-methyl-1,2-oxazol-5-amine
• 别名: N-(2,5-difluorobenzyl)-3-ethyl-4-methyl-5-isoxazolamine

理论计算性质

JChem

• Acid pKa: 15.057701
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2543232
• LogD (pH = 7.4): 3.2550554
• Log P: 3.2550647
• 摩尔折射率: 66.2521 cm^3
• 极化性: 23.66856 Å^3
• 极化表面积: 38.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.87
• 极化表面积: 38.06 Å^2
• 可自由旋转的化学键: 4