2-hydroxy-2-(4-methoxyphenyl)-N-methyl-N-(quinolin-3-ylmethyl)acetamide

• ChemBase编号: 775490
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: C(=O)(N(Cc1cc2c(nc1)cccc2)C)C(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N(Cc1cnc2c(c1)cccc2)C)O
• InChI: InChI=1S/C20H20N2O3/c1-22(13-14-11-16-5-3-4-6-18(16)21-12-14)20(24)19(23)15-7-9-17(25-2)10-8-15/h3-12,19,23H,13H2,1-2H3
• InChIKey: PESFKNWNKQFEGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-2-(4-methoxyphenyl)-N-methyl-N-(quinolin-3-ylmethyl)acetamide
• IUPAC传统名: 2-hydroxy-2-(4-methoxyphenyl)-N-methyl-N-(quinolin-3-ylmethyl)acetamide
• 别名: 2-hydroxy-2-(4-methoxyphenyl)-N-methyl-N-(quinolin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.457887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2413857
• LogD (pH = 7.4): 2.2604487
• Log P: 2.2607017
• 摩尔折射率: 95.3165 cm^3
• 极化性: 38.248497 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.42
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5