N-[(2-chloro-4-fluorophenyl)methyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide

• ChemBase编号: 369510
• 分子式: C18H20ClFN2O
• 平均质量: 334.8156032
• 单一同位素质量: 334.12481917
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NCc1c(cc(cc1)F)Cl
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C18H20ClFN2O/c1-12-6-4-5-7-15(12)17(22(2)3)18(23)21-11-13-8-9-14(20)10-16(13)19/h4-10,17H,11H2,1-3H3,(H,21,23)
• InChIKey: KSYCFQPXHIANKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.935496
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.107128
• LogD (pH = 7.4): 3.7028973
• Log P: 4.0059566
• 摩尔折射率: 91.8245 cm^3
• 极化性: 35.151043 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: 3.68
• LOG S: -4.78
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5