3-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)methyl]-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 316402
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nc2c([nH]c1=O)cccc2)CN1C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C18H24N4O2/c1-3-4-9-16-18(24)21(2)10-11-22(16)12-15-17(23)20-14-8-6-5-7-13(14)19-15/h5-8,16H,3-4,9-12H2,1-2H3,(H,20,23)
• InChIKey: WHRIPOSDRGMBEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)methyl]-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)methyl]-1H-quinoxalin-2-one
• 别名: 3-[(2-butyl-4-methyl-3-oxo-1-piperazinyl)methyl]-2(1H)-quinoxalinone

理论计算性质

JChem

• Acid pKa: 11.458579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.628726
• LogD (pH = 7.4): 2.0389132
• Log P: 2.0477457
• 摩尔折射率: 96.3347 cm^3
• 极化性: 35.610363 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.69
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5