4-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 577945
• 分子式: C16H15FN2O2
• 平均质量: 286.3009032
• 单一同位素质量: 286.11175595
• SMILES: c1(C(=O)N2C(C=CC2)CC)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: CCC1C=CCN1C(=O)c1cc(=O)[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C16H15FN2O2/c1-2-11-4-3-7-19(11)16(21)13-9-15(20)18-14-8-10(17)5-6-12(13)14/h3-6,8-9,11H,2,7H2,1H3,(H,18,20)
• InChIKey: RRWDWGQXMKVVDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-7-fluoro-1H-quinolin-2-one
• 别名: 4-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.988496
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1661284
• LogD (pH = 7.4): 2.1661282
• Log P: 2.166129
• 摩尔折射率: 80.4028 cm^3
• 极化性: 28.955233 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.09
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2