N-ethyl-2-[4-fluoro-3-(hydroxymethyl)phenyl]benzamide

• ChemBase编号: 426731
• 分子式: C16H16FNO2
• 平均质量: 273.3021432
• 单一同位素质量: 273.11650698
• SMILES: c1(c(C(=O)NCC)cccc1)c1cc(c(cc1)F)CO
• Canonical SMILES: CCNC(=O)c1ccccc1c1ccc(c(c1)CO)F
• InChI: InChI=1S/C16H16FNO2/c1-2-18-16(20)14-6-4-3-5-13(14)11-7-8-15(17)12(9-11)10-19/h3-9,19H,2,10H2,1H3,(H,18,20)
• InChIKey: ADPISZWGUBWNIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-fluoro-3-(hydroxymethyl)phenyl]benzamide
• IUPAC传统名: N-ethyl-2-[4-fluoro-3-(hydroxymethyl)phenyl]benzamide
• 别名: N-ethyl-4'-fluoro-3'-(hydroxymethyl)biphenyl-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.432583
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4269476
• LogD (pH = 7.4): 2.4269476
• Log P: 2.4269476
• 摩尔折射率: 76.9502 cm^3
• 极化性: 29.889473 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.56
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4