2-(dimethylamino)-2-(4-fluorophenyl)-N-[3-(4-hydroxyphenyl)propyl]acetamide

• ChemBase编号: 694963
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)NCCCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CCCNC(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C19H23FN2O2/c1-22(2)18(15-7-9-16(20)10-8-15)19(24)21-13-3-4-14-5-11-17(23)12-6-14/h5-12,18,23H,3-4,13H2,1-2H3,(H,21,24)
• InChIKey: SPNQVMRWPIJDHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[3-(4-hydroxyphenyl)propyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[3-(4-hydroxyphenyl)propyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[3-(4-hydroxyphenyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.507008
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7948186
• LogD (pH = 7.4): 3.1651063
• Log P: 3.3181553
• 摩尔折射率: 93.3154 cm^3
• 极化性: 35.796947 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: 2.94
• LOG S: -3.54
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7