2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(1H-pyrrol-1-yl)ethyl]acetamide

• ChemBase编号: 471494
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: c1(C(C(=O)NCCn2cccc2)N(C)C)cc(F)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCn1cccc1)C
• InChI: InChI=1S/C16H20FN3O/c1-19(2)15(13-6-5-7-14(17)12-13)16(21)18-8-11-20-9-3-4-10-20/h3-7,9-10,12,15H,8,11H2,1-2H3,(H,18,21)
• InChIKey: VTYMNPMGPDDQCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(1H-pyrrol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(pyrrol-1-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(1H-pyrrol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.81023
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8506596
• LogD (pH = 7.4): 2.1487179
• Log P: 2.2692986
• 摩尔折射率: 81.1104 cm^3
• 极化性: 31.061886 Å^3
• 极化表面积: 37.27 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: 2.2
• LOG S: -3.19
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 6