3-methyl-1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 390079
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: n1(c(=O)c(nc2c1cccc2)C)Cc1nc(on1)C(C)C
• Canonical SMILES: CC(c1onc(n1)Cn1c(=O)c(C)nc2c1cccc2)C
• InChI: InChI=1S/C15H16N4O2/c1-9(2)14-17-13(18-21-14)8-19-12-7-5-4-6-11(12)16-10(3)15(19)20/h4-7,9H,8H2,1-3H3
• InChIKey: CDMIYIGUUCDGNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylquinoxalin-2-one
• 别名: 1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.246778
• LogD (pH = 7.4): 2.2467937
• Log P: 2.246794
• 摩尔折射率: 80.452 cm^3
• 极化性: 29.04329 Å^3
• 极化表面积: 71.59 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: 0
• Log P: 1.05
• LOG S: -2.17
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 3