[(4-fluoro-2-methylphenyl)methyl](methyl){[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}amine

• ChemBase编号: 692911
• 分子式: C16H21FN2O
• 平均质量: 276.3491432
• 单一同位素质量: 276.16379152
• SMILES: n1c(cc(o1)C(C)C)CN(Cc1c(cc(cc1)F)C)C
• Canonical SMILES: CN(Cc1ccc(cc1C)F)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C16H21FN2O/c1-11(2)16-8-15(18-20-16)10-19(4)9-13-5-6-14(17)7-12(13)3/h5-8,11H,9-10H2,1-4H3
• InChIKey: CWKNLKULIZYVNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluoro-2-methylphenyl)methyl](methyl){[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}amine
• IUPAC传统名: [(4-fluoro-2-methylphenyl)methyl][(5-isopropyl-1,2-oxazol-3-yl)methyl]methylamine
• 别名: (4-fluoro-2-methylbenzyl)[(5-isopropylisoxazol-3-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.59299
• LogD (pH = 7.4): 3.7473705
• Log P: 3.8283129
• 摩尔折射率: 79.536 cm^3
• 极化性: 29.812975 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: 3.56
• LOG S: -3.25
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5