2-(dimethylamino)-2-(3-fluorophenyl)-N-(4-hydroxybutyl)acetamide

• ChemBase编号: 403252
• 分子式: C14H21FN2O2
• 平均质量: 268.3271432
• 单一同位素质量: 268.15870614
• SMILES: c1(C(C(=O)NCCCCO)N(C)C)cc(F)ccc1
• Canonical SMILES: OCCCCNC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C14H21FN2O2/c1-17(2)13(11-6-5-7-12(15)10-11)14(19)16-8-3-4-9-18/h5-7,10,13,18H,3-4,8-9H2,1-2H3,(H,16,19)
• InChIKey: YHDUCNIYPSOCAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(4-hydroxybutyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(4-hydroxybutyl)acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(4-hydroxybutyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.732944
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.36744002
• LogD (pH = 7.4): 0.93064785
• Log P: 1.051238
• 摩尔折射率: 73.1682 cm^3
• 极化性: 28.082039 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.77
• LOG S: -1.81
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7