3-methyl-1-[2-(oxolan-3-yl)ethyl]-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 366087
• 分子式: C15H18N2O2
• 平均质量: 258.31562
• 单一同位素质量: 258.13682783
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CCC1COCC1
• Canonical SMILES: Cc1nc2ccccc2n(c1=O)CCC1COCC1
• InChI: InChI=1S/C15H18N2O2/c1-11-15(18)17(8-6-12-7-9-19-10-12)14-5-3-2-4-13(14)16-11/h2-5,12H,6-10H2,1H3
• InChIKey: SDXRTLBDVFUTFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[2-(oxolan-3-yl)ethyl]-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-methyl-1-[2-(oxolan-3-yl)ethyl]quinoxalin-2-one
• 别名: 3-methyl-1-[2-(tetrahydrofuran-3-yl)ethyl]quinoxalin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5147914
• LogD (pH = 7.4): 1.5148079
• Log P: 1.5148082
• 摩尔折射率: 75.364 cm^3
• 极化性: 28.03904 Å^3
• 极化表面积: 41.9 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: 3
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.69
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 3