3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 456226
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)C(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C18H20N4O3/c23-15-11-21(9-10-22(15)12-5-1-2-6-12)18(25)16-17(24)20-14-8-4-3-7-13(14)19-16/h3-4,7-8,12H,1-2,5-6,9-11H2,(H,20,24)
• InChIKey: QILCXUJLWXWRAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-1H-quinoxalin-2-one
• 别名: 3-[(4-cyclopentyl-3-oxopiperazin-1-yl)carbonyl]quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.998333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1305273
• LogD (pH = 7.4): 1.1304246
• Log P: 1.1305287
• 摩尔折射率: 94.5095 cm^3
• 极化性: 34.605484 Å^3
• 极化表面积: 82.08 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: 0.31
• LOG S: -3.26
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2