7-(2-oxo-1,3-oxazolidin-3-yl)-4-(quinoxalin-2-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 744623
• 分子式: C20H16N4O3
• 平均质量: 360.36604
• 单一同位素质量: 360.12224039
• SMILES: N1(C(=O)OCC1)c1cc2NC(=O)CC(c2cc1)c1nc2c(nc1)cccc2
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1cnc2c(n1)cccc2)N1CCOC1=O
• InChI: InChI=1S/C20H16N4O3/c25-19-10-14(18-11-21-15-3-1-2-4-16(15)22-18)13-6-5-12(9-17(13)23-19)24-7-8-27-20(24)26/h1-6,9,11,14H,7-8,10H2,(H,23,25)
• InChIKey: BOFGIWVYAHTVET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-oxo-1,3-oxazolidin-3-yl)-4-(quinoxalin-2-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-(2-oxo-1,3-oxazolidin-3-yl)-4-(quinoxalin-2-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-(2-oxo-1,3-oxazolidin-3-yl)-4-quinoxalin-2-yl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.48065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9426688
• LogD (pH = 7.4): 1.9426996
• Log P: 1.9427003
• 摩尔折射率: 97.4575 cm^3
• 极化性: 38.316555 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.93
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 2