6-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 790223
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C18H24N4O3/c1-4-13-10-21(7-8-22(13)11(2)3)18(25)12-5-6-14-15(9-12)20-17(24)16(23)19-14/h5-6,9,11,13H,4,7-8,10H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: IUKHDRCFGNBHEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-1,4-dihydro-2,3-quinoxalinedione

理论计算性质

JChem

• Acid pKa: 10.0331745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9168971
• LogD (pH = 7.4): 0.83810496
• Log P: 1.4891988
• 摩尔折射率: 97.9673 cm^3
• 极化性: 35.905945 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 0.58
• LOG S: -2.21
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3