2-methoxy-N-[2-(quinolin-8-yl)phenyl]acetamide

• ChemBase编号: 350692
• 分子式: C18H16N2O2
• 平均质量: 292.33184
• 单一同位素质量: 292.12117776
• SMILES: c1(c2c(NC(=O)COC)cccc2)c2ncccc2ccc1
• Canonical SMILES: COCC(=O)Nc1ccccc1c1cccc2c1nccc2
• InChI: InChI=1S/C18H16N2O2/c1-22-12-17(21)20-16-10-3-2-8-14(16)15-9-4-6-13-7-5-11-19-18(13)15/h2-11H,12H2,1H3,(H,20,21)
• InChIKey: KFMIBEOZKSDRTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[2-(quinolin-8-yl)phenyl]acetamide
• IUPAC传统名: 2-methoxy-N-[2-(quinolin-8-yl)phenyl]acetamide
• 别名: 2-methoxy-N-(2-quinolin-8-ylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.376456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8315496
• LogD (pH = 7.4): 2.8415806
• Log P: 2.8417146
• 摩尔折射率: 86.4319 cm^3
• 极化性: 35.39525 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 1.56
• LOG S: -2.67
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4