6-ethoxy-3-[(3-hydroxyazetidin-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 847600
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CC(C1)O
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CC(C1)O
• InChI: InChI=1S/C15H18N2O3/c1-2-20-13-3-4-14-10(6-13)5-11(15(19)16-14)7-17-8-12(18)9-17/h3-6,12,18H,2,7-9H2,1H3,(H,16,19)
• InChIKey: SQMOCPDVXGHHNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-[(3-hydroxyazetidin-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-[(3-hydroxyazetidin-1-yl)methyl]-1H-quinolin-2-one
• 别名: 6-ethoxy-3-[(3-hydroxyazetidin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.990619
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.032866497
• LogD (pH = 7.4): 0.7857901
• Log P: 0.817945
• 摩尔折射率: 78.3431 cm^3
• 极化性: 29.297085 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.37
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 4