{[1-(2-fluorophenyl)cyclopropyl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 704375
• 分子式: C16H19FN2O
• 平均质量: 274.3332632
• 单一同位素质量: 274.14814146
• SMILES: C1(CC1)(c1c(F)cccc1)CN(Cc1onc(c1)C)C
• Canonical SMILES: CN(CC1(CC1)c1ccccc1F)Cc1onc(c1)C
• InChI: InChI=1S/C16H19FN2O/c1-12-9-13(20-18-12)10-19(2)11-16(7-8-16)14-5-3-4-6-15(14)17/h3-6,9H,7-8,10-11H2,1-2H3
• InChIKey: BVHLMRNDYWEKED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-fluorophenyl)cyclopropyl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: {[1-(2-fluorophenyl)cyclopropyl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-[1-(2-fluorophenyl)cyclopropyl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.33899534
• LogD (pH = 7.4): 2.097969
• Log P: 2.7656434
• 摩尔折射率: 77.1632 cm^3
• 极化性: 29.089945 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: 2.9
• LOG S: -2.79
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5