2-[4-(5-fluoropentyl)phenyl]-2-methylpropanamide

• ChemBase编号: 688215
• 分子式: C15H22FNO
• 平均质量: 251.3396832
• 单一同位素质量: 251.16854255
• SMILES: C(C(=O)N)(c1ccc(cc1)CCCCCF)(C)C
• Canonical SMILES: FCCCCCc1ccc(cc1)C(C(=O)N)(C)C
• InChI: InChI=1S/C15H22FNO/c1-15(2,14(17)18)13-9-7-12(8-10-13)6-4-3-5-11-16/h7-10H,3-6,11H2,1-2H3,(H2,17,18)
• InChIKey: RHOXQUYLNNJFPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-fluoropentyl)phenyl]-2-methylpropanamide
• IUPAC传统名: 2-[4-(5-fluoropentyl)phenyl]-2-methylpropanamide
• 别名: 2-[4-(5-fluoropentyl)phenyl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 16.501726
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.6491613
• LogD (pH = 7.4): 3.6491613
• Log P: 3.6491613
• 摩尔折射率: 71.9451 cm^3
• 极化性: 27.706476 Å^3
• 极化表面积: 43.09 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: 1
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.55
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 7