N-(butan-2-yl)-N-[(2-fluorophenyl)methyl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 335530
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)C(CC)C)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: CCC(N(C(=O)c1cn(C)c2c(c1=O)cccc2)Cc1ccccc1F)C
• InChI: InChI=1S/C22H23FN2O2/c1-4-15(2)25(13-16-9-5-7-11-19(16)23)22(27)18-14-24(3)20-12-8-6-10-17(20)21(18)26/h5-12,14-15H,4,13H2,1-3H3
• InChIKey: HHPHQOIKCXBILO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-[(2-fluorophenyl)methyl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-1-methyl-4-oxo-N-(sec-butyl)quinoline-3-carboxamide
• 别名: N-(sec-butyl)-N-(2-fluorobenzyl)-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.176591
• LogD (pH = 7.4): 4.176595
• Log P: 4.176595
• 摩尔折射率: 105.4638 cm^3
• 极化性: 39.410152 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.16
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5