3-[4-(3-methoxyphenyl)-2-methyl-5-oxopiperazine-1-carbonyl]-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 735543
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1CC(=O)N(CC1C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C21H20N4O4/c1-13-11-25(14-6-5-7-15(10-14)29-2)18(26)12-24(13)21(28)19-20(27)23-17-9-4-3-8-16(17)22-19/h3-10,13H,11-12H2,1-2H3,(H,23,27)
• InChIKey: DBDABDLONVIUCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methoxyphenyl)-2-methyl-5-oxopiperazine-1-carbonyl]-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-[4-(3-methoxyphenyl)-2-methyl-5-oxopiperazine-1-carbonyl]-1H-quinoxalin-2-one
• 别名: 3-{[4-(3-methoxyphenyl)-2-methyl-5-oxo-1-piperazinyl]carbonyl}-2(1H)-quinoxalinone

理论计算性质

JChem

• Acid pKa: 10.9979515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6926876
• LogD (pH = 7.4): 1.6925849
• Log P: 1.6926891
• 摩尔折射率: 108.7559 cm^3
• 极化性: 40.05894 Å^3
• 极化表面积: 91.31 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.06
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 3