6-methoxy-N-[2-methyl-1-(pyridin-2-yl)propyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 412971
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)OC)C(=O)NC(c1ncccc1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)NC(c1ccccn1)C(C)C
• InChI: InChI=1S/C20H21N3O3/c1-12(2)18(17-6-4-5-9-21-17)23-20(25)15-11-22-16-8-7-13(26-3)10-14(16)19(15)24/h4-12,18H,1-3H3,(H,22,24)(H,23,25)
• InChIKey: ZQZYQXXJAKOLER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[2-methyl-1-(pyridin-2-yl)propyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 6-methoxy-N-[2-methyl-1-(pyridin-2-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide
• 别名: 6-methoxy-N-(2-methyl-1-pyridin-2-ylpropyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.8265095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8245738
• LogD (pH = 7.4): 2.7104282
• Log P: 2.8407674
• 摩尔折射率: 99.6981 cm^3
• 极化性: 37.69759 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.2
• LOG S: -3.19
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5