N-[2-(azepan-1-yl)ethyl]-N-ethyl-6-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 356500
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(C(=O)N(CCN2CCCCCC2)CC)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: CCN(C(=O)c1cc(=O)[nH]c2c1cc(F)cc2)CCN1CCCCCC1
• InChI: InChI=1S/C20H26FN3O2/c1-2-24(12-11-23-9-5-3-4-6-10-23)20(26)17-14-19(25)22-18-8-7-15(21)13-16(17)18/h7-8,13-14H,2-6,9-12H2,1H3,(H,22,25)
• InChIKey: BQLXRIZIMGVRIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-6-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-6-fluoro-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-N-ethyl-6-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.561332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6462282
• LogD (pH = 7.4): 0.9588584
• Log P: 2.5417283
• 摩尔折射率: 102.6211 cm^3
• 极化性: 38.07248 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5