[(2,6-difluoro-3-methylphenyl)methyl][(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine

• ChemBase编号: 487572
• 分子式: C15H18F2N2O
• 平均质量: 280.3130264
• 单一同位素质量: 280.13871965
• SMILES: c1(c(c(ccc1F)C)F)CN(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1c(F)ccc(c1F)C)C
• InChI: InChI=1S/C15H18F2N2O/c1-4-11-7-12(20-18-11)8-19(3)9-13-14(16)6-5-10(2)15(13)17/h5-7H,4,8-9H2,1-3H3
• InChIKey: YPLUTOZIDSAYLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,6-difluoro-3-methylphenyl)methyl][(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine
• IUPAC传统名: [(2,6-difluoro-3-methylphenyl)methyl][(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine
• 别名: (2,6-difluoro-3-methylbenzyl)[(3-ethylisoxazol-5-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0248992
• LogD (pH = 7.4): 3.541539
• Log P: 3.5543935
• 摩尔折射率: 75.2252 cm^3
• 极化性: 27.686302 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.06
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5