2-[4-(3-acetyl-2-fluorophenyl)phenyl]-N,N-dimethylacetamide

• ChemBase编号: 685523
• 分子式: C18H18FNO2
• 平均质量: 299.3394232
• 单一同位素质量: 299.13215704
• SMILES: c1(c(C(=O)C)cccc1c1ccc(CC(=O)N(C)C)cc1)F
• Canonical SMILES: O=C(N(C)C)Cc1ccc(cc1)c1cccc(c1F)C(=O)C
• InChI: InChI=1S/C18H18FNO2/c1-12(21)15-5-4-6-16(18(15)19)14-9-7-13(8-10-14)11-17(22)20(2)3/h4-10H,11H2,1-3H3
• InChIKey: LXQNQZICVHOMJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-acetyl-2-fluorophenyl)phenyl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[4-(3-acetyl-2-fluorophenyl)phenyl]-N,N-dimethylacetamide
• 别名: 2-(3'-acetyl-2'-fluorobiphenyl-4-yl)-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 15.247863
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5989785
• LogD (pH = 7.4): 2.5989785
• Log P: 2.5989785
• 摩尔折射率: 84.7366 cm^3
• 极化性: 33.232983 Å^3
• 极化表面积: 37.38 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: 2
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.31
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4