3-[2-(hydroxymethyl)phenyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 669685
• 分子式: C16H13NO2
• 平均质量: 251.27992
• 单一同位素质量: 251.09462866
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)c1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C16H13NO2/c18-10-12-6-1-3-7-13(12)14-9-11-5-2-4-8-15(11)17-16(14)19/h1-9,18H,10H2,(H,17,19)
• InChIKey: SVPCDQKHPYQFJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)phenyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[2-(hydroxymethyl)phenyl]-1H-quinolin-2-one
• 别名: 3-[2-(hydroxymethyl)phenyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.330164
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4978802
• LogD (pH = 7.4): 2.49788
• Log P: 2.4978805
• 摩尔折射率: 76.5472 cm^3
• 极化性: 28.271488 Å^3
• 极化表面积: 49.33 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: 2
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.13
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2