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

• ChemBase编号: 638057
• 分子式: C18H18FN3O
• 平均质量: 311.3534232
• 单一同位素质量: 311.14339043
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)NCc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CNC(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C18H18FN3O/c1-22(2)17(15-7-9-16(19)10-8-15)18(23)21-12-14-5-3-13(11-20)4-6-14/h3-10,17H,12H2,1-2H3,(H,21,23)
• InChIKey: QKFANRWEZDMSRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.529525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2217116
• LogD (pH = 7.4): 2.5949805
• Log P: 2.744587
• 摩尔折射率: 87.7001 cm^3
• 极化性: 33.337284 Å^3
• 极化表面积: 56.13 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: 2.51
• LOG S: -3.88
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 5