2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(morpholin-4-yl)ethyl]acetamide

• ChemBase编号: 609802
• 分子式: C16H24FN3O2
• 平均质量: 309.3790632
• 单一同位素质量: 309.18525524
• SMILES: c1(C(C(=O)NCCN2CCOCC2)N(C)C)cc(F)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCN1CCOCC1)C
• InChI: InChI=1S/C16H24FN3O2/c1-19(2)15(13-4-3-5-14(17)12-13)16(21)18-6-7-20-8-10-22-11-9-20/h3-5,12,15H,6-11H2,1-2H3,(H,18,21)
• InChIKey: WXSYNIZXTUYVFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(morpholin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(morpholin-4-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(4-morpholinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.756876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.910677
• LogD (pH = 7.4): 0.8262564
• Log P: 0.96416163
• 摩尔折射率: 84.4595 cm^3
• 极化性: 32.633163 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.94
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6