N-[2-methoxy-4-(quinolin-8-yl)phenyl]acetamide

• ChemBase编号: 559841
• 分子式: C18H16N2O2
• 平均质量: 292.33184
• 单一同位素质量: 292.12117776
• SMILES: c1(c2cc(c(NC(=O)C)cc2)OC)c2ncccc2ccc1
• Canonical SMILES: COc1cc(ccc1NC(=O)C)c1cccc2c1nccc2
• InChI: InChI=1S/C18H16N2O2/c1-12(21)20-16-9-8-14(11-17(16)22-2)15-7-3-5-13-6-4-10-19-18(13)15/h3-11H,1-2H3,(H,20,21)
• InChIKey: WYHDFHCLJVAFPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-4-(quinolin-8-yl)phenyl]acetamide
• IUPAC传统名: N-[2-methoxy-4-(quinolin-8-yl)phenyl]acetamide
• 别名: N-(2-methoxy-4-quinolin-8-ylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.537563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8469877
• LogD (pH = 7.4): 2.8580194
• Log P: 2.858165
• 摩尔折射率: 86.4417 cm^3
• 极化性: 35.376266 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.4
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3