2-(4-fluorophenyl)-2-hydroxy-N-(1H-indol-4-ylmethyl)acetamide

• ChemBase编号: 456643
• 分子式: C17H15FN2O2
• 平均质量: 298.3116032
• 单一同位素质量: 298.11175595
• SMILES: C(=O)(NCc1c2c([nH]cc2)ccc1)C(c1ccc(cc1)F)O
• Canonical SMILES: O=C(C(c1ccc(cc1)F)O)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C17H15FN2O2/c18-13-6-4-11(5-7-13)16(21)17(22)20-10-12-2-1-3-15-14(12)8-9-19-15/h1-9,16,19,21H,10H2,(H,20,22)
• InChIKey: YEZKXVKHPMBMJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-hydroxy-N-(1H-indol-4-ylmethyl)acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-2-hydroxy-N-(1H-indol-4-ylmethyl)acetamide
• 别名: 2-(4-fluorophenyl)-2-hydroxy-N-(1H-indol-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.371012
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.278506
• LogD (pH = 7.4): 2.2785015
• Log P: 2.278506
• 摩尔折射率: 81.3382 cm^3
• 极化性: 32.11289 Å^3
• 极化表面积: 65.12 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: 3
• Log P: 2.37
• LOG S: -2.81
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4