2-oxo-N-[4-(pyridin-2-yl)butyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 607278
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCCCc1ncccc1
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCCCCc1ccccn1
• InChI: InChI=1S/C19H19N3O2/c23-18-13-16(15-9-1-2-10-17(15)22-18)19(24)21-12-6-4-8-14-7-3-5-11-20-14/h1-3,5,7,9-11,13H,4,6,8,12H2,(H,21,24)(H,22,23)
• InChIKey: SFDJMOWVQFNBRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[4-(pyridin-2-yl)butyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 2-oxo-N-[4-(pyridin-2-yl)butyl]-1H-quinoline-4-carboxamide
• 别名: 2-oxo-N-[4-(2-pyridinyl)butyl]-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -1.67

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.371373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7308646
• LogD (pH = 7.4): 2.0569608
• Log P: 2.0634782
• 摩尔折射率: 93.9862 cm^3
• 极化性: 35.17841 Å^3
• 极化表面积: 71.09 Å^2