N-[2-ethyl-4-(quinolin-3-yl)phenyl]acetamide

• ChemBase编号: 335686
• 分子式: C19H18N2O
• 平均质量: 290.35902
• 单一同位素质量: 290.14191321
• SMILES: n1cc(c2cc(c(NC(=O)C)cc2)CC)cc2c1cccc2
• Canonical SMILES: CCc1cc(ccc1NC(=O)C)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C19H18N2O/c1-3-14-10-15(8-9-19(14)21-13(2)22)17-11-16-6-4-5-7-18(16)20-12-17/h4-12H,3H2,1-2H3,(H,21,22)
• InChIKey: BFHFZVNOPNLUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-ethyl-4-(quinolin-3-yl)phenyl]acetamide
• IUPAC传统名: N-[2-ethyl-4-(quinolin-3-yl)phenyl]acetamide
• 别名: N-(2-ethyl-4-quinolin-3-ylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.338546
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9592388
• LogD (pH = 7.4): 3.9736392
• Log P: 3.9738262
• 摩尔折射率: 89.6207 cm^3
• 极化性: 36.52738 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.1
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3