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

• ChemBase编号: 851298
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: N1(C(=O)OCC1)c1cc2NC(=O)CC(c2cc1)c1cc2c(noc2cc1)C
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1ccc2c(c1)c(C)no2)N1CCOC1=O
• InChI: InChI=1S/C20H17N3O4/c1-11-15-8-12(2-5-18(15)27-22-11)16-10-19(24)21-17-9-13(3-4-14(16)17)23-6-7-26-20(23)25/h2-5,8-9,16H,6-7,10H2,1H3,(H,21,24)
• InChIKey: AQRWPJHEIYNKDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1,2-benzoxazol-5-yl)-7-(2-oxo-1,3-oxazolidin-3-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(3-methyl-1,2-benzoxazol-5-yl)-7-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(3-methyl-1,2-benzisoxazol-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: 13.497443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.001776
• LogD (pH = 7.4): 2.0017776
• Log P: 2.001778
• 摩尔折射率: 98.8242 cm^3
• 极化性: 37.865406 Å^3
• 极化表面积: 84.67 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: 1.79
• LOG S: -3.38
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 2