4-(isoquinolin-5-yl)-7-(2-oxo-1,3-oxazolidin-3-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 658831
• 分子式: C21H17N3O3
• 平均质量: 359.37798
• 单一同位素质量: 359.12699142
• SMILES: C1(c2c(NC(=O)C1)cc(N1C(=O)OCC1)cc2)c1c2c(cncc2)ccc1
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1cccc2c1ccnc2)N1CCOC1=O
• InChI: InChI=1S/C21H17N3O3/c25-20-11-18(16-3-1-2-13-12-22-7-6-15(13)16)17-5-4-14(10-19(17)23-20)24-8-9-27-21(24)26/h1-7,10,12,18H,8-9,11H2,(H,23,25)
• InChIKey: YENSZQQWENMHDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.497249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1363497
• LogD (pH = 7.4): 2.2569432
• Log P: 2.2587888
• 摩尔折射率: 100.7563 cm^3
• 极化性: 39.195847 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.38
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 2