2-(3-methoxyphenoxy)-N-methyl-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 768554
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: C(=O)(N(Cc1c2c(nccc2)ccc1)C)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCC(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C20H20N2O3/c1-22(13-15-6-3-10-19-18(15)9-5-11-21-19)20(23)14-25-17-8-4-7-16(12-17)24-2/h3-12H,13-14H2,1-2H3
• InChIKey: KEVQYQXINQLZBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxy)-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: 2-(3-methoxyphenoxy)-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• 别名: 2-(3-methoxyphenoxy)-N-methyl-N-(5-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.574097
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.640339
• LogD (pH = 7.4): 2.658191
• Log P: 2.658424
• 摩尔折射率: 95.2185 cm^3
• 极化性: 38.314068 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.45
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6