8-fluoro-4-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 685248
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)NCCN1CCCC1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)c(F)ccc2)NCCN1CCCC1
• InChI: InChI=1S/C16H18FN3O2/c17-12-5-3-4-11-14(21)10-13(19-15(11)12)16(22)18-6-9-20-7-1-2-8-20/h3-5,10H,1-2,6-9H2,(H,18,22)(H,19,21)
• InChIKey: FPWLVCOSHHGBLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-4-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-4-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-1H-quinoline-2-carboxamide
• 别名: 8-fluoro-4-oxo-N-(2-pyrrolidin-1-ylethyl)-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.220383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6658761
• LogD (pH = 7.4): 0.7649868
• Log P: 0.735165
• 摩尔折射率: 84.8194 cm^3
• 极化性: 30.661627 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.4
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4