2-(dimethylamino)-2-(3-fluorophenyl)-N-{[4-(hydroxymethyl)phenyl]methyl}acetamide

• ChemBase编号: 517781
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: c1(C(C(=O)NCc2ccc(cc2)CO)N(C)C)cc(F)ccc1
• Canonical SMILES: OCc1ccc(cc1)CNC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C18H21FN2O2/c1-21(2)17(15-4-3-5-16(19)10-15)18(23)20-11-13-6-8-14(12-22)9-7-13/h3-10,17,22H,11-12H2,1-2H3,(H,20,23)
• InChIKey: QGEFUXNHRAHMNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-{[4-(hydroxymethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-{[4-(hydroxymethyl)phenyl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[4-(hydroxymethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.411437
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.70292896
• LogD (pH = 7.4): 2.0006676
• Log P: 2.121141
• 摩尔折射率: 88.7944 cm^3
• 极化性: 33.964397 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: 1.89
• LOG S: -3.12
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6