2-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-6-fluorophenol

• ChemBase编号: 671496
• 分子式: C16H22FN3O2
• 平均质量: 307.3631832
• 单一同位素质量: 307.16960518
• SMILES: n1c(noc1CC(C)C)CN(Cc1c(c(F)ccc1)O)CC
• Canonical SMILES: CCN(Cc1cccc(c1O)F)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H22FN3O2/c1-4-20(9-12-6-5-7-13(17)16(12)21)10-14-18-15(22-19-14)8-11(2)3/h5-7,11,21H,4,8-10H2,1-3H3
• InChIKey: FRNKKXNXVOFIEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-6-fluorophenol
• IUPAC传统名: 2-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-6-fluorophenol
• 别名: 2-({ethyl[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-6-fluorophenol

理论计算性质

JChem

• Acid pKa: 7.6903663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.017203
• LogD (pH = 7.4): 3.5052896
• Log P: 3.575987
• 摩尔折射率: 84.5032 cm^3
• 极化性: 31.500933 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -2.31
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7