3-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 640473
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: c1(nc2c([nH]c1=O)cccc2)CN1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)Cc1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C19H18FN3O2/c20-14-7-5-13(6-8-14)18-12-23(9-10-25-18)11-17-19(24)22-16-4-2-1-3-15(16)21-17/h1-8,18H,9-12H2,(H,22,24)
• InChIKey: QAFKQJRVGFCWMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}-1H-quinoxalin-2-one
• 别名: 3-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.458682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3941896
• LogD (pH = 7.4): 2.8195455
• Log P: 2.8288953
• 摩尔折射率: 95.9573 cm^3
• 极化性: 35.13937 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.01
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3