N-ethyl-N-[(4-fluorophenyl)methyl]-3-(4-hydroxyphenyl)propanamide

• ChemBase编号: 759364
• 分子式: C18H20FNO2
• 平均质量: 301.3553032
• 单一同位素质量: 301.14780711
• SMILES: C(=O)(N(Cc1ccc(F)cc1)CC)CCc1ccc(cc1)O
• Canonical SMILES: CCN(C(=O)CCc1ccc(cc1)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H20FNO2/c1-2-20(13-15-3-8-16(19)9-4-15)18(22)12-7-14-5-10-17(21)11-6-14/h3-6,8-11,21H,2,7,12-13H2,1H3
• InChIKey: GVXLZGOCPYWOGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(4-fluorophenyl)methyl]-3-(4-hydroxyphenyl)propanamide
• IUPAC传统名: N-ethyl-N-[(4-fluorophenyl)methyl]-3-(4-hydroxyphenyl)propanamide
• 别名: N-ethyl-N-(4-fluorobenzyl)-3-(4-hydroxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.505264
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6163473
• LogD (pH = 7.4): 3.613015
• Log P: 3.61639
• 摩尔折射率: 85.1407 cm^3
• 极化性: 32.4306 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.46
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6