N-methyl-2,3-dioxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 347835
• 分子式: C16H17N5O4
• 平均质量: 343.33728
• 单一同位素质量: 343.12805405
• SMILES: n1c(noc1C(C)C)CN(C(=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C16H17N5O4/c1-8(2)15-19-12(20-25-15)7-21(3)16(24)9-4-5-10-11(6-9)18-14(23)13(22)17-10/h4-6,8H,7H2,1-3H3,(H,17,22)(H,18,23)
• InChIKey: QYUDLOQPERNTDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2,3-dioxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2,3-dioxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.029524
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3540252
• LogD (pH = 7.4): 1.3530551
• Log P: 1.3540378
• 摩尔折射率: 92.1885 cm^3
• 极化性: 32.491493 Å^3
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.45
• 极化表面积: 124.95 Å^2
• 可自由旋转的化学键: 4