7-(8-methylquinolin-5-yl)-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 550557
• 分子式: C19H14N2O
• 平均质量: 286.32726
• 单一同位素质量: 286.11061308
• SMILES: c1(c2c(nccc2)c(cc1)C)c1cc2c(=O)[nH]ccc2cc1
• Canonical SMILES: O=c1[nH]ccc2c1cc(cc2)c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C19H14N2O/c1-12-4-7-15(16-3-2-9-20-18(12)16)14-6-5-13-8-10-21-19(22)17(13)11-14/h2-11H,1H3,(H,21,22)
• InChIKey: LXCYHTPAXWPZDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(8-methylquinolin-5-yl)-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 7-(8-methylquinolin-5-yl)-2H-isoquinolin-1-one
• 别名: 7-(8-methylquinolin-5-yl)isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 12.7592
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6095061
• LogD (pH = 7.4): 3.642096
• Log P: 3.6425312
• 摩尔折射率: 87.5345 cm^3
• 极化性: 35.408047 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.92
• 极化表面积: 45.75 Å^2
• 可自由旋转的化学键: 1