2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide

• ChemBase编号: 825597
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)NCCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CCNC(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C18H21FN2O2/c1-21(2)17(14-5-7-15(19)8-6-14)18(23)20-12-11-13-3-9-16(22)10-4-13/h3-10,17,22H,11-12H2,1-2H3,(H,20,23)
• InChIKey: OWIIDTKLEOSEQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.505988
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3502573
• LogD (pH = 7.4): 2.720532
• Log P: 2.8735867
• 摩尔折射率: 88.7144 cm^3
• 极化性: 33.957035 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.05
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6