2-(2-methoxyphenyl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 584851
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: C(=O)(N(Cc1c2c(nccc2)ccc1)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C20H20N2O2/c1-22(20(23)13-15-7-3-4-11-19(15)24-2)14-16-8-5-10-18-17(16)9-6-12-21-18/h3-12H,13-14H2,1-2H3
• InChIKey: BDWVPCOHNZOLRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9577749
• LogD (pH = 7.4): 2.9756272
• Log P: 2.97586
• 摩尔折射率: 93.9783 cm^3
• 极化性: 37.6635 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.71
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5