N-butyl-N-[(4-fluorophenyl)methyl]-2-(2-hydroxyphenyl)acetamide

• ChemBase编号: 451737
• 分子式: C19H22FNO2
• 平均质量: 315.3818832
• 单一同位素质量: 315.16345717
• SMILES: C(=O)(N(Cc1ccc(F)cc1)CCCC)Cc1c(O)cccc1
• Canonical SMILES: CCCCN(C(=O)Cc1ccccc1O)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H22FNO2/c1-2-3-12-21(14-15-8-10-17(20)11-9-15)19(23)13-16-6-4-5-7-18(16)22/h4-11,22H,2-3,12-14H2,1H3
• InChIKey: ZTJYXYKASZEMAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.286104
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1388416
• LogD (pH = 7.4): 4.1333375
• Log P: 4.138912
• 摩尔折射率: 89.6647 cm^3
• 极化性: 34.269653 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.05
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7