N-[(2-chloro-6-fluorophenyl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

• ChemBase编号: 840875
• 分子式: C17H17ClF2N2O
• 平均质量: 338.7794864
• 单一同位素质量: 338.09974729
• SMILES: c1(CNC(=O)C(c2cc(F)ccc2)N(C)C)c(F)cccc1Cl
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCc1c(F)cccc1Cl)N(C)C
• InChI: InChI=1S/C17H17ClF2N2O/c1-22(2)16(11-5-3-6-12(19)9-11)17(23)21-10-13-14(18)7-4-8-15(13)20/h3-9,16H,10H2,1-2H3,(H,21,23)
• InChIKey: LFBIHDZQYZCTGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• 别名: N-(2-chloro-6-fluorobenzyl)-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.310467
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2170267
• LogD (pH = 7.4): 3.5147111
• Log P: 3.6352372
• 摩尔折射率: 86.9997 cm^3
• 极化性: 33.101933 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.46
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5