N-[1-(4-fluorophenyl)-2-hydroxyethyl]quinoxaline-5-carboxamide

• ChemBase编号: 649371
• 分子式: C17H14FN3O2
• 平均质量: 311.3103632
• 单一同位素质量: 311.10700492
• SMILES: c1(C(=O)NC(c2ccc(cc2)F)CO)c2nccnc2ccc1
• Canonical SMILES: OCC(c1ccc(cc1)F)NC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C17H14FN3O2/c18-12-6-4-11(5-7-12)15(10-22)21-17(23)13-2-1-3-14-16(13)20-9-8-19-14/h1-9,15,22H,10H2,(H,21,23)
• InChIKey: XFPJAXVOEBLHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]quinoxaline-5-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]quinoxaline-5-carboxamide
• 别名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]quinoxaline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.463951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.610231
• LogD (pH = 7.4): 1.6102347
• Log P: 1.6102349
• 摩尔折射率: 82.217 cm^3
• 极化性: 32.441605 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.78
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4