2-(dimethylamino)-2-(3-fluorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methylacetamide

• ChemBase编号: 401818
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)N(Cc1cc(O)ccc1)C
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)C(c1cccc(c1)F)N(C)C)C
• InChI: InChI=1S/C18H21FN2O2/c1-20(2)17(14-7-5-8-15(19)11-14)18(23)21(3)12-13-6-4-9-16(22)10-13/h4-11,17,22H,12H2,1-3H3
• InChIKey: DWIUEDHYBOVEOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methylacetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(3-hydroxybenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.416209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3438379
• LogD (pH = 7.4): 2.671722
• Log P: 2.8086014
• 摩尔折射率: 88.8561 cm^3
• 极化性: 33.955006 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.16
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5