N-{1-[4-(isoquinolin-5-yl)phenyl]ethyl}acetamide

• ChemBase编号: 384986
• 分子式: C19H18N2O
• 平均质量: 290.35902
• 单一同位素质量: 290.14191321
• SMILES: c1(c2c(cncc2)ccc1)c1ccc(C(NC(=O)C)C)cc1
• Canonical SMILES: CC(=O)NC(c1ccc(cc1)c1cccc2c1ccnc2)C
• InChI: InChI=1S/C19H18N2O/c1-13(21-14(2)22)15-6-8-16(9-7-15)18-5-3-4-17-12-20-11-10-19(17)18/h3-13H,1-2H3,(H,21,22)
• InChIKey: PBSGVYXEDPMCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(isoquinolin-5-yl)phenyl]ethyl}acetamide
• IUPAC传统名: N-{1-[4-(isoquinolin-5-yl)phenyl]ethyl}acetamide
• 别名: N-[1-(4-isoquinolin-5-ylphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.79859
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.668597
• LogD (pH = 7.4): 2.7522576
• Log P: 2.7534657
• 摩尔折射率: 87.8235 cm^3
• 极化性: 36.613396 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: 2.82
• LOG S: -3.73
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3