2-(dimethylamino)-2-(3-fluorophenyl)-N-(pentan-3-yl)acetamide

• ChemBase编号: 846307
• 分子式: C15H23FN2O
• 平均质量: 266.3543232
• 单一同位素质量: 266.17944159
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)NC(CC)CC
• Canonical SMILES: CCC(NC(=O)C(c1cccc(c1)F)N(C)C)CC
• InChI: InChI=1S/C15H23FN2O/c1-5-13(6-2)17-15(19)14(18(3)4)11-8-7-9-12(16)10-11/h7-10,13-14H,5-6H2,1-4H3,(H,17,19)
• InChIKey: ZICZDTDXIKQUPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(pentan-3-yl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(pentan-3-yl)acetamide
• 别名: 2-(dimethylamino)-N-(1-ethylpropyl)-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.823639
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5641844
• LogD (pH = 7.4): 2.861961
• Log P: 2.9824452
• 摩尔折射率: 75.5813 cm^3
• 极化性: 29.281614 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.7
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6