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

• ChemBase编号: 641209
• 分子式: C19H15N3O2
• 平均质量: 317.3413
• 单一同位素质量: 317.11642674
• SMILES: n1(c(=O)cnc2c1cccc2)Cc1cc(no1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C19H15N3O2/c1-13-6-8-14(9-7-13)17-10-15(24-21-17)12-22-18-5-3-2-4-16(18)20-11-19(22)23/h2-11H,12H2,1H3
• InChIKey: WMFIJAIQOWOQHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}quinoxalin-2-one
• 别名: 1-{[3-(4-methylphenyl)isoxazol-5-yl]methyl}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): 3.6811454
• LogD (pH = 7.4): 3.6811557
• Log P: 3.6811557
• 摩尔折射率: 93.3183 cm^3
• 极化性: 35.31945 Å^3
• 极化表面积: 58.7 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.64
• 极化表面积: 60.92 Å^2
• 可自由旋转的化学键: 3