6-fluoro-2-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 743820
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c1(C(=O)N(Cc2ncccc2)CC2OCCC2)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C21H20FN3O3/c22-14-6-7-19-17(10-14)18(11-20(26)24-19)21(27)25(13-16-5-3-9-28-16)12-15-4-1-2-8-23-15/h1-2,4,6-8,10-11,16H,3,5,9,12-13H2,(H,24,26)
• InChIKey: PNZMYWMJAYZPNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-2-oxo-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.561067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8605301
• LogD (pH = 7.4): 1.877975
• Log P: 1.8782026
• 摩尔折射率: 103.2986 cm^3
• 极化性: 38.595303 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 1.39
• LOG S: -1.87
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5