7-(2-methoxypyridin-3-yl)-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 328151
• 分子式: C15H12N2O2
• 平均质量: 252.26798
• 单一同位素质量: 252.08987763
• SMILES: c12c(=O)[nH]ccc2ccc(c1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1ccc2c(c1)c(=O)[nH]cc2
• InChI: InChI=1S/C15H12N2O2/c1-19-15-12(3-2-7-17-15)11-5-4-10-6-8-16-14(18)13(10)9-11/h2-9H,1H3,(H,16,18)
• InChIKey: QJYRQUPKYBSDQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxypyridin-3-yl)-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 7-(2-methoxypyridin-3-yl)-2H-isoquinolin-1-one
• 别名: 7-(2-methoxypyridin-3-yl)isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 12.754463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.189853
• LogD (pH = 7.4): 2.1905582
• Log P: 2.190569
• 摩尔折射率: 73.1918 cm^3
• 极化性: 28.527803 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.71
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 2