4-chloro-3-fluoro-N-[(3-methyloxetan-3-yl)methyl]benzamide

• ChemBase编号: 659809
• 分子式: C12H13ClFNO2
• 平均质量: 257.6885232
• 单一同位素质量: 257.06188456
• SMILES: C(=O)(c1cc(c(cc1)Cl)F)NCC1(COC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)F)Cl)NCC1(C)COC1
• InChI: InChI=1S/C12H13ClFNO2/c1-12(6-17-7-12)5-15-11(16)8-2-3-9(13)10(14)4-8/h2-4H,5-7H2,1H3,(H,15,16)
• InChIKey: HPGJDTCJJUHYDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-fluoro-N-[(3-methyloxetan-3-yl)methyl]benzamide
• IUPAC传统名: 4-chloro-3-fluoro-N-[(3-methyloxetan-3-yl)methyl]benzamide
• 别名: 4-chloro-3-fluoro-N-[(3-methyloxetan-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.1780405
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.016774
• LogD (pH = 7.4): 2.016774
• Log P: 2.0167742
• 摩尔折射率: 63.2359 cm^3
• 极化性: 24.003876 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.91
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3