2-(2-chloro-4-fluorophenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide

• ChemBase编号: 338407
• 分子式: C14H14ClFN2O2
• 平均质量: 296.7245632
• 单一同位素质量: 296.0727836
• SMILES: C(=O)(N(C(c1nocc1)C)C)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C14H14ClFN2O2/c1-9(13-5-6-20-17-13)18(2)14(19)7-10-3-4-11(16)8-12(10)15/h3-6,8-9H,7H2,1-2H3
• InChIKey: RUHWPYUNKRYRBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• 别名: 2-(2-chloro-4-fluorophenyl)-N-(1-isoxazol-3-ylethyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7374048
• LogD (pH = 7.4): 2.7374048
• Log P: 2.7374048
• 摩尔折射率: 74.0287 cm^3
• 极化性: 27.957487 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.38
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4