[(2,6-difluoro-4-methoxyphenyl)methyl](methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 448197
• 分子式: C14H16F2N2O2
• 平均质量: 282.2858464
• 单一同位素质量: 282.1179842
• SMILES: c1(c(cc(cc1F)OC)F)CN(Cc1onc(c1)C)C
• Canonical SMILES: COc1cc(F)c(c(c1)F)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C14H16F2N2O2/c1-9-4-11(20-17-9)7-18(2)8-12-13(15)5-10(19-3)6-14(12)16/h4-6H,7-8H2,1-3H3
• InChIKey: CZTFINCKIPTNFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,6-difluoro-4-methoxyphenyl)methyl](methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: [(2,6-difluoro-4-methoxyphenyl)methyl](methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: (2,6-difluoro-4-methoxybenzyl)methyl[(3-methylisoxazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7463698
• LogD (pH = 7.4): 2.1733952
• Log P: 2.182765
• 摩尔折射率: 72.0203 cm^3
• 极化性: 26.659113 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.24
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5