2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 637127
• 分子式: C14H19FN2O
• 平均质量: 250.3118632
• 单一同位素质量: 250.14814146
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)N(CC=C)C
• Canonical SMILES: C=CCN(C(=O)C(c1cccc(c1)F)N(C)C)C
• InChI: InChI=1S/C14H19FN2O/c1-5-9-17(4)14(18)13(16(2)3)11-7-6-8-12(15)10-11/h5-8,10,13H,1,9H2,2-4H3
• InChIKey: QOSDUFVMZFONQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-(dimethylamino)-2-(3-fluorophenyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6541635
• LogD (pH = 7.4): 1.986158
• Log P: 2.1189435
• 摩尔折射率: 71.4253 cm^3
• 极化性: 27.198923 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 2.44
• LOG S: -3.11
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5