2-(dimethylamino)-2-(2-fluorophenyl)-N-[(5-methylfuran-2-yl)methyl]acetamide

• ChemBase编号: 587055
• 分子式: C16H19FN2O2
• 平均质量: 290.3326632
• 单一同位素质量: 290.14305608
• SMILES: c1(C(C(=O)NCc2oc(cc2)C)N(C)C)c(F)cccc1
• Canonical SMILES: Cc1ccc(o1)CNC(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C16H19FN2O2/c1-11-8-9-12(21-11)10-18-16(20)15(19(2)3)13-6-4-5-7-14(13)17/h4-9,15H,10H2,1-3H3,(H,18,20)
• InChIKey: SFVSVDCLMZMYAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(5-methylfuran-2-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(5-methylfuran-2-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(5-methyl-2-furyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.045226
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3389399
• LogD (pH = 7.4): 2.1194305
• Log P: 2.1482987
• 摩尔折射率: 79.5191 cm^3
• 极化性: 30.157038 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: 2.69
• LOG S: -3.62
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5