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

• ChemBase编号: 511627
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CCn1c(ncc1)C
• Canonical SMILES: Cc1nc2ccccc2n(c1=O)CCn1ccnc1C
• InChI: InChI=1S/C15H16N4O/c1-11-15(20)19(10-9-18-8-7-16-12(18)2)14-6-4-3-5-13(14)17-11/h3-8H,9-10H2,1-2H3
• InChIKey: KMSRXLNVVLUVOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]quinoxalin-2-one
• 别名: 3-methyl-1-[2-(2-methyl-1H-imidazol-1-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): 0.11131997
• LogD (pH = 7.4): 0.8817059
• Log P: 1.123013
• 摩尔折射率: 78.4517 cm^3
• 极化性: 28.881453 Å^3
• 极化表面积: 50.49 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: 0.44
• LOG S: -1.53
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3