N-ethyl-4-fluoro-N-(1-hydroxypropan-2-yl)-3-methylbenzamide

• ChemBase编号: 735743
• 分子式: C13H18FNO2
• 平均质量: 239.2859232
• 单一同位素质量: 239.13215704
• SMILES: C(=O)(N(C(CO)C)CC)c1cc(c(cc1)F)C
• Canonical SMILES: OCC(N(C(=O)c1ccc(c(c1)C)F)CC)C
• InChI: InChI=1S/C13H18FNO2/c1-4-15(10(3)8-16)13(17)11-5-6-12(14)9(2)7-11/h5-7,10,16H,4,8H2,1-3H3
• InChIKey: NLWGNSKNRBMBRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-fluoro-N-(1-hydroxypropan-2-yl)-3-methylbenzamide
• IUPAC传统名: N-ethyl-4-fluoro-N-(1-hydroxypropan-2-yl)-3-methylbenzamide
• 别名: N-ethyl-4-fluoro-N-(2-hydroxy-1-methylethyl)-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.102815
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0106423
• LogD (pH = 7.4): 2.0106425
• Log P: 2.0106425
• 摩尔折射率: 65.6471 cm^3
• 极化性: 24.438833 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 1.37
• LOG S: -2.12
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4