2-(dimethylamino)-2-(3-fluorophenyl)-N-(furan-3-ylmethyl)acetamide

• ChemBase编号: 819151
• 分子式: C15H17FN2O2
• 平均质量: 276.3060832
• 单一同位素质量: 276.12740601
• SMILES: c1(C(C(=O)NCc2cocc2)N(C)C)cc(F)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCc1cocc1)C
• InChI: InChI=1S/C15H17FN2O2/c1-18(2)14(12-4-3-5-13(16)8-12)15(19)17-9-11-6-7-20-10-11/h3-8,10,14H,9H2,1-2H3,(H,17,19)
• InChIKey: UZBQDBYAHJSVAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.009823
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.61052465
• LogD (pH = 7.4): 1.9082576
• Log P: 2.028736
• 摩尔折射率: 74.4919 cm^3
• 极化性: 28.395397 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.17
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5