2-[4-(isoquinolin-5-yl)phenyl]-2-methylpropanamide

• ChemBase编号: 667256
• 分子式: C19H18N2O
• 平均质量: 290.35902
• 单一同位素质量: 290.14191321
• SMILES: C(C(=O)N)(c1ccc(c2c3c(cncc3)ccc2)cc1)(C)C
• Canonical SMILES: NC(=O)C(c1ccc(cc1)c1cccc2c1ccnc2)(C)C
• InChI: InChI=1S/C19H18N2O/c1-19(2,18(20)22)15-8-6-13(7-9-15)16-5-3-4-14-12-21-11-10-17(14)16/h3-12H,1-2H3,(H2,20,22)
• InChIKey: ZHNMUPMHVCIIPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(isoquinolin-5-yl)phenyl]-2-methylpropanamide
• IUPAC传统名: 2-[4-(isoquinolin-5-yl)phenyl]-2-methylpropanamide
• 别名: 2-(4-isoquinolin-5-ylphenyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 16.356907
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.237214
• LogD (pH = 7.4): 3.3208737
• Log P: 3.3220818
• 摩尔折射率: 87.6928 cm^3
• 极化性: 36.613914 Å^3
• 极化表面积: 55.98 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: 2.73
• LOG S: -3.65
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 3