2-(3-hydroxyphenyl)-N-[(6-methylquinolin-5-yl)methyl]acetamide

• ChemBase编号: 358615
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: c1(c2c(nccc2)ccc1C)CNC(=O)Cc1cc(O)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)O)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C19H18N2O2/c1-13-7-8-18-16(6-3-9-20-18)17(13)12-21-19(23)11-14-4-2-5-15(22)10-14/h2-10,22H,11-12H2,1H3,(H,21,23)
• InChIKey: DLGGTHCZDWGYRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-N-[(6-methylquinolin-5-yl)methyl]acetamide
• IUPAC传统名: 2-(3-hydroxyphenyl)-N-[(6-methylquinolin-5-yl)methyl]acetamide
• 别名: 2-(3-hydroxyphenyl)-N-[(6-methylquinolin-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.4380865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0919878
• LogD (pH = 7.4): 3.115414
• Log P: 3.1197114
• 摩尔折射率: 89.6405 cm^3
• 极化性: 35.661884 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.52
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4