N-[(4-fluorophenyl)methyl]-8-methyl-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 789287
• 分子式: C21H19FN2O2
• 平均质量: 350.3861632
• 单一同位素质量: 350.14305608
• SMILES: c1(c(=O)c2c([nH]c1)c(ccc2)C)C(=O)N(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1c[nH]c2c(c1=O)cccc2C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H19FN2O2/c1-3-11-24(13-15-7-9-16(22)10-8-15)21(26)18-12-23-19-14(2)5-4-6-17(19)20(18)25/h3-10,12H,1,11,13H2,2H3,(H,23,25)
• InChIKey: ZXVDIQSAZPHJKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-8-methyl-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-8-methyl-4-oxo-N-(prop-2-en-1-yl)-1H-quinoline-3-carboxamide
• 别名: N-allyl-N-(4-fluorobenzyl)-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.9860997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2880745
• LogD (pH = 7.4): 4.1948466
• Log P: 4.2894287
• 摩尔折射率: 101.7415 cm^3
• 极化性: 37.25202 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.54
• LOG S: -3.92
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5