2-(dimethylamino)-2-(4-fluorophenyl)-N-(5-hydroxy-4,4-dimethylpentyl)acetamide

• ChemBase编号: 634825
• 分子式: C17H27FN2O2
• 平均质量: 310.4068832
• 单一同位素质量: 310.20565633
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)NCCCC(CO)(C)C
• Canonical SMILES: OCC(CCCNC(=O)C(c1ccc(cc1)F)N(C)C)(C)C
• InChI: InChI=1S/C17H27FN2O2/c1-17(2,12-21)10-5-11-19-16(22)15(20(3)4)13-6-8-14(18)9-7-13/h6-9,15,21H,5,10-12H2,1-4H3,(H,19,22)
• InChIKey: IRRLLMJLLTURBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-(5-hydroxy-4,4-dimethylpentyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-(5-hydroxy-4,4-dimethylpentyl)acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-(5-hydroxy-4,4-dimethylpentyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.95326
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7154356
• LogD (pH = 7.4): 2.0890527
• Log P: 2.2387803
• 摩尔折射率: 86.6389 cm^3
• 极化性: 33.59206 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.06
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8