6-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 528284
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)C(c2nccs2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C17H16N4O3S/c22-14-15(23)20-12-9-10(4-5-11(12)19-14)17(24)21-7-2-1-3-13(21)16-18-6-8-25-16/h4-6,8-9,13H,1-3,7H2,(H,19,22)(H,20,23)
• InChIKey: CSYLPESUDHXOGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]carbonyl}-1,4-dihydroquinoxaline-2,3-dione

理论计算性质

JChem

• Acid pKa: 10.0289755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4481764
• LogD (pH = 7.4): 1.447383
• Log P: 1.4483536
• 摩尔折射率: 94.8423 cm^3
• 极化性: 34.459007 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 0.22
• LOG S: -3.3
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 2