4-(azocane-1-carbonyl)-7-fluoro-2-(2-methylpyrimidin-5-yl)quinoline

• ChemBase编号: 690873
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c1(C(=O)N2CCCCCCC2)c2c(nc(c1)c1cnc(nc1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCCCCCC1)c1cnc(nc1)C
• InChI: InChI=1S/C22H23FN4O/c1-15-24-13-16(14-25-15)20-12-19(18-8-7-17(23)11-21(18)26-20)22(28)27-9-5-3-2-4-6-10-27/h7-8,11-14H,2-6,9-10H2,1H3
• InChIKey: DNPBYGOMCKEGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azocane-1-carbonyl)-7-fluoro-2-(2-methylpyrimidin-5-yl)quinoline
• IUPAC传统名: 4-(azocane-1-carbonyl)-7-fluoro-2-(2-methylpyrimidin-5-yl)quinoline
• 别名: 4-(azocan-1-ylcarbonyl)-7-fluoro-2-(2-methylpyrimidin-5-yl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7845168
• LogD (pH = 7.4): 3.784613
• Log P: 3.784614
• 摩尔折射率: 106.4644 cm^3
• 极化性: 42.527657 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -5.01
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2