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

• ChemBase编号: 786851
• 分子式: C16H20F2N2O
• 平均质量: 294.3396064
• 单一同位素质量: 294.15436971
• SMILES: c1(nc(c(o1)C)CN(CCCC)C)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1oc(nc1CN(CCCC)C)c1cccc(c1F)F
• InChI: InChI=1S/C16H20F2N2O/c1-4-5-9-20(3)10-14-11(2)21-16(19-14)12-7-6-8-13(17)15(12)18/h6-8H,4-5,9-10H2,1-3H3
• InChIKey: IMFIJPDDHFDIFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2516543
• LogD (pH = 7.4): 3.020973
• Log P: 3.7716403
• 摩尔折射率: 89.3456 cm^3
• 极化性: 30.25485 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.97
• LOG S: -3.73
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 6