[(2-chloro-6-fluorophenyl)methyl](ethyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 332792
• 分子式: C14H16ClFN2O
• 平均质量: 282.7410432
• 单一同位素质量: 282.09351904
• SMILES: c1(CN(Cc2onc(c2)C)CC)c(Cl)cccc1F
• Canonical SMILES: CCN(Cc1c(F)cccc1Cl)Cc1onc(c1)C
• InChI: InChI=1S/C14H16ClFN2O/c1-3-18(8-11-7-10(2)17-19-11)9-12-13(15)5-4-6-14(12)16/h4-7H,3,8-9H2,1-2H3
• InChIKey: FVOYGOIUMKZJFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-6-fluorophenyl)methyl](ethyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: [(2-chloro-6-fluorophenyl)methyl](ethyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: (2-chloro-6-fluorobenzyl)ethyl[(3-methylisoxazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.507333
• LogD (pH = 7.4): 3.139947
• Log P: 3.158587
• 摩尔折射率: 74.8941 cm^3
• 极化性: 28.122152 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: 2.91
• LOG S: -2.74
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5