2-(dimethylamino)-2-(3-fluorophenyl)-N-(3-methylbutyl)acetamide

• ChemBase编号: 321392
• 分子式: C15H23FN2O
• 平均质量: 266.3543232
• 单一同位素质量: 266.17944159
• SMILES: c1(C(C(=O)NCCC(C)C)N(C)C)cc(F)ccc1
• Canonical SMILES: CC(CCNC(=O)C(c1cccc(c1)F)N(C)C)C
• InChI: InChI=1S/C15H23FN2O/c1-11(2)8-9-17-15(19)14(18(3)4)12-6-5-7-13(16)10-12/h5-7,10-11,14H,8-9H2,1-4H3,(H,17,19)
• InChIKey: IEKPWPAQIYLZAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(3-methylbutyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(3-methylbutyl)acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(3-methylbutyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.943474
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3562578
• LogD (pH = 7.4): 2.6543455
• Log P: 2.7749357
• 摩尔折射率: 75.7881 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