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

• ChemBase编号: 406868
• 分子式: C18H16FN3O3
• 平均质量: 341.3363432
• 单一同位素质量: 341.11756961
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)F)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1cc(=O)[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C18H16FN3O3/c1-11(25-13-3-2-6-20-10-13)9-21-18(24)15-8-17(23)22-16-5-4-12(19)7-14(15)16/h2-8,10-11H,9H2,1H3,(H,21,24)(H,22,23)
• InChIKey: VVNHKKFTPYLMRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.23

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.451269
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.422795
• LogD (pH = 7.4): 1.4896755
• Log P: 1.4906172
• 摩尔折射率: 91.0278 cm^3
• 极化性: 33.803444 Å^3
• 极化表面积: 80.32 Å^2