2-(dimethylamino)-2-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)acetamide

• ChemBase编号: 374657
• 分子式: C19H22F2N2O2
• 平均质量: 348.3869864
• 单一同位素质量: 348.16493439
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)N(Cc1ccc(F)cc1)CCO
• Canonical SMILES: OCCN(C(=O)C(c1cccc(c1)F)N(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H22F2N2O2/c1-22(2)18(15-4-3-5-17(21)12-15)19(25)23(10-11-24)13-14-6-8-16(20)9-7-14/h3-9,12,18,24H,10-11,13H2,1-2H3
• InChIKey: RCCSFWDZRRTDDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1004753
• LogD (pH = 7.4): 2.4321156
• Log P: 2.5647666
• 摩尔折射率: 93.3839 cm^3
• 极化性: 35.50094 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.22
• LOG S: -4.49
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7