6-fluoro-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 382617
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: C1(C(=O)N(Cc2cn(nc2)C)CCOC)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: COCCN(C(=O)C1CC(=O)Nc2c1cc(F)cc2)Cc1cnn(c1)C
• InChI: InChI=1S/C18H21FN4O3/c1-22-10-12(9-20-22)11-23(5-6-26-2)18(25)15-8-17(24)21-16-4-3-13(19)7-14(15)16/h3-4,7,9-10,15H,5-6,8,11H2,1-2H3,(H,21,24)
• InChIKey: GTRYLEOSJNEQIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.933334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6277521
• LogD (pH = 7.4): 0.62783134
• Log P: 0.6278325
• 摩尔折射率: 106.8173 cm^3
• 极化性: 35.33672 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.17
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6