N-{3-[3-(hydroxymethyl)-8-methylquinolin-2-yl]phenyl}acetamide

• ChemBase编号: 449265
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: n1c(c(cc2c1c(ccc2)C)CO)c1cc(NC(=O)C)ccc1
• Canonical SMILES: OCc1cc2cccc(c2nc1c1cccc(c1)NC(=O)C)C
• InChI: InChI=1S/C19H18N2O2/c1-12-5-3-6-14-9-16(11-22)19(21-18(12)14)15-7-4-8-17(10-15)20-13(2)23/h3-10,22H,11H2,1-2H3,(H,20,23)
• InChIKey: MPWNLVKGQRRTFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-(hydroxymethyl)-8-methylquinolin-2-yl]phenyl}acetamide
• IUPAC传统名: N-{3-[3-(hydroxymethyl)-8-methylquinolin-2-yl]phenyl}acetamide
• 别名: N-{3-[3-(hydroxymethyl)-8-methylquinolin-2-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.069209
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1439688
• LogD (pH = 7.4): 3.14771
• Log P: 3.1477582
• 摩尔折射率: 91.4636 cm^3
• 极化性: 37.074413 Å^3
• 极化表面积: 62.22 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: 2
• Log P: 2.04
• LOG S: -3.18
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3