1-{3-[3-(hydroxymethyl)-8-methylquinolin-2-yl]phenyl}ethan-1-one

• ChemBase编号: 562188
• 分子式: C19H17NO2
• 平均质量: 291.34378
• 单一同位素质量: 291.12592879
• SMILES: n1c(c(cc2c1c(ccc2)C)CO)c1cc(C(=O)C)ccc1
• Canonical SMILES: OCc1cc2cccc(c2nc1c1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C19H17NO2/c1-12-5-3-7-15-10-17(11-21)19(20-18(12)15)16-8-4-6-14(9-16)13(2)22/h3-10,21H,11H2,1-2H3
• InChIKey: AJPUBRKMRHHMLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(hydroxymethyl)-8-methylquinolin-2-yl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[3-(hydroxymethyl)-8-methylquinolin-2-yl]phenyl}ethanone
• 别名: 1-{3-[3-(hydroxymethyl)-8-methylquinolin-2-yl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.952383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4639144
• LogD (pH = 7.4): 3.4676476
• Log P: 3.4676952
• 摩尔折射率: 87.0034 cm^3
• 极化性: 35.964985 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.56
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 3