{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-methoxyethyl)methylamine

• ChemBase编号: 826159
• 分子式: C15H18F2N2O2
• 平均质量: 296.3124264
• 单一同位素质量: 296.13363427
• SMILES: c1(nc(c(o1)C)CN(CCOC)C)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1oc(nc1CN(CCOC)C)c1cccc(c1F)F
• InChI: InChI=1S/C15H18F2N2O2/c1-10-13(9-19(2)7-8-20-3)18-15(21-10)11-5-4-6-12(16)14(11)17/h4-6H,7-9H2,1-3H3
• InChIKey: QLNLNNIOBUKSQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-methoxyethyl)methylamine
• IUPAC传统名: {[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-methoxyethyl)methylamine
• 别名: N-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methoxy-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.67475
• LogD (pH = 7.4): 2.1785223
• Log P: 2.400766
• 摩尔折射率: 86.5155 cm^3
• 极化性: 29.151793 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.27
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5