N-[2-(8-methoxy-2-methylquinolin-5-yl)pyridin-3-yl]-2-methylpropanamide

• ChemBase编号: 491587
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(c2c(nc(cc2)C)c(cc1)OC)c1c(NC(=O)C(C)C)cccn1
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1ncccc1NC(=O)C(C)C
• InChI: InChI=1S/C20H21N3O2/c1-12(2)20(24)23-16-6-5-11-21-18(16)14-9-10-17(25-4)19-15(14)8-7-13(3)22-19/h5-12H,1-4H3,(H,23,24)
• InChIKey: WZHNYQIANGWZIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(8-methoxy-2-methylquinolin-5-yl)pyridin-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[2-(8-methoxy-2-methylquinolin-5-yl)pyridin-3-yl]-2-methylpropanamide
• 别名: N-[2-(8-methoxy-2-methylquinolin-5-yl)pyridin-3-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.299609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3896258
• LogD (pH = 7.4): 3.401082
• Log P: 3.401235
• 摩尔折射率: 97.7057 cm^3
• 极化性: 39.90485 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.52
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4