2-(dimethylamino)-2-(2-fluorophenyl)-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 320476
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: n1oc(cc1CC(C)C)CNC(=O)C(c1c(F)cccc1)N(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)C(c1ccccc1F)N(C)C)C
• InChI: InChI=1S/C18H24FN3O2/c1-12(2)9-13-10-14(24-21-13)11-20-18(23)17(22(3)4)15-7-5-6-8-16(15)19/h5-8,10,12,17H,9,11H2,1-4H3,(H,20,23)
• InChIKey: NWKNKTJRMSKLTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(3-isobutyl-5-isoxazolyl)methyl]acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.02

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.992941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9271698
• LogD (pH = 7.4): 2.7076623
• Log P: 2.736531
• 摩尔折射率: 91.666 cm^3
• 极化性: 34.800934 Å^3
• 极化表面积: 58.37 Å^2