3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 641032
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C18H20N6O3/c1-2-24-15(21-22-18(24)27)11-7-9-23(10-8-11)17(26)14-16(25)20-13-6-4-3-5-12(13)19-14/h3-6,11H,2,7-10H2,1H3,(H,20,25)(H,22,27)
• InChIKey: MBAXUKHTQBUHKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-quinoxalin-2-one
• 别名: 3-{[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.387673
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1460356
• LogD (pH = 7.4): 1.1456251
• Log P: 1.1460409
• 摩尔折射率: 100.9142 cm^3
• 极化性: 36.506294 Å^3
• 极化表面积: 106.47 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: 2
• Log P: -0.33
• LOG S: -2.92
• 极化表面积: 116.74 Å^2
• 可自由旋转的化学键: 3