N-{3-[4-fluoro-3-(hydroxymethyl)phenyl]phenyl}-2-methoxyacetamide

• ChemBase编号: 505195
• 分子式: C16H16FNO3
• 平均质量: 289.3015432
• 单一同位素质量: 289.1114216
• SMILES: c1(cc(c2cc(NC(=O)COC)ccc2)ccc1F)CO
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1ccc(c(c1)CO)F
• InChI: InChI=1S/C16H16FNO3/c1-21-10-16(20)18-14-4-2-3-11(8-14)12-5-6-15(17)13(7-12)9-19/h2-8,19H,9-10H2,1H3,(H,18,20)
• InChIKey: GFMLVFLXFHJKQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-fluoro-3-(hydroxymethyl)phenyl]phenyl}-2-methoxyacetamide
• IUPAC传统名: N-{3-[4-fluoro-3-(hydroxymethyl)phenyl]phenyl}-2-methoxyacetamide
• 别名: N-[4'-fluoro-3'-(hydroxymethyl)biphenyl-3-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.877889
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0594122
• LogD (pH = 7.4): 2.0594108
• Log P: 2.0594122
• 摩尔折射率: 79.5429 cm^3
• 极化性: 30.786709 Å^3
• 极化表面积: 58.56 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: 2
• Log P: 1.43
• LOG S: -2.53
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5