3-(2-methylquinolin-4-yl)-4H-chromen-4-one

• ChemBase编号: 790533
• 分子式: C19H13NO2
• 平均质量: 287.31202
• 单一同位素质量: 287.09462866
• SMILES: c1(c(=O)c2c(oc1)cccc2)c1c2c(nc(c1)C)cccc2
• Canonical SMILES: Cc1nc2ccccc2c(c1)c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C19H13NO2/c1-12-10-15(13-6-2-4-8-17(13)20-12)16-11-22-18-9-5-3-7-14(18)19(16)21/h2-11H,1H3
• InChIKey: AIIOWBIMTGEWPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylquinolin-4-yl)-4H-chromen-4-one
• IUPAC传统名: 3-(2-methylquinolin-4-yl)chromen-4-one
• 别名: 3-(2-methylquinolin-4-yl)-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.613254
• LogD (pH = 7.4): 3.6264226
• Log P: 3.626593
• 摩尔折射率: 84.253 cm^3
• 极化性: 33.70051 Å^3
• 极化表面积: 39.19 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: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.2
• 极化表面积: 43.1 Å^2
• 可自由旋转的化学键: 1