4-(2,3-dimethylquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperazin-2-one

• ChemBase编号: 704104
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C21H19FN4O2/c1-12-13(2)25-18-11-15(5-8-17(18)24-12)21(28)26-10-9-23-20(27)19(26)14-3-6-16(22)7-4-14/h3-8,11,19H,9-10H2,1-2H3,(H,23,27)
• InChIKey: QXXRTLGRSXEBLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dimethylquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-(2,3-dimethylquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
• 别名: 4-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-3-(4-fluorophenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.876244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6620593
• LogD (pH = 7.4): 1.662132
• Log P: 1.6621343
• 摩尔折射率: 100.914 cm^3
• 极化性: 39.51045 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.48
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2