N-(cyclopropylmethyl)-2-(dimethylamino)-2-(2-fluorophenyl)acetamide

• ChemBase编号: 707583
• 分子式: C14H19FN2O
• 平均质量: 250.3118632
• 单一同位素质量: 250.14814146
• SMILES: c1(C(C(=O)NCC2CC2)N(C)C)c(F)cccc1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCC1CC1)C
• InChI: InChI=1S/C14H19FN2O/c1-17(2)13(11-5-3-4-6-12(11)15)14(18)16-9-10-7-8-10/h3-6,10,13H,7-9H2,1-2H3,(H,16,18)
• InChIKey: HSNKOOQDLFCAIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.38428
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1347879
• LogD (pH = 7.4): 1.9157087
• Log P: 1.9445949
• 摩尔折射率: 69.3079 cm^3
• 极化性: 26.717926 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.69
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5