4-oxo-N-[2-(pyridin-3-yloxy)propyl]-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 596253
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C18H17N3O3/c1-12(24-13-5-4-8-19-11-13)10-20-18(23)16-9-17(22)14-6-2-3-7-15(14)21-16/h2-9,11-12H,10H2,1H3,(H,20,23)(H,21,22)
• InChIKey: NNNJQSJGCPNGHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.346792
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.768829
• LogD (pH = 7.4): 1.7922161
• Log P: 1.8372421
• 摩尔折射率: 91.857 cm^3
• 极化性: 34.025352 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: 2.52
• LOG S: -3.71
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5