7-(2-oxo-1,3-oxazolidin-3-yl)-4-(1-phenyl-1H-pyrazol-5-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 341844
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(n(ncc1)c1ccccc1)C1c2c(NC(=O)C1)cc(N1C(=O)OCC1)cc2
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1ccnn1c1ccccc1)N1CCOC1=O
• InChI: InChI=1S/C21H18N4O3/c26-20-13-17(19-8-9-22-25(19)14-4-2-1-3-5-14)16-7-6-15(12-18(16)23-20)24-10-11-28-21(24)27/h1-9,12,17H,10-11,13H2,(H,23,26)
• InChIKey: CLOIKFYCBJXSNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-oxo-1,3-oxazolidin-3-yl)-4-(1-phenyl-1H-pyrazol-5-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-(2-oxo-1,3-oxazolidin-3-yl)-4-(2-phenylpyrazol-3-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-(2-oxo-1,3-oxazolidin-3-yl)-4-(1-phenyl-1H-pyrazol-5-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.483286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.414807
• LogD (pH = 7.4): 2.4148495
• Log P: 2.4148505
• 摩尔折射率: 104.7792 cm^3
• 极化性: 39.66965 Å^3
• 极化表面积: 76.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.82
• 极化表面积: 76.46 Å^2