6-{4-[1-(morpholin-4-yl)ethyl]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 457101
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(c(=O)c2cc(c3ccc(C(N4CCOCC4)C)cc3)ccc2[nH]c1)C(=O)O
• Canonical SMILES: CC(c1ccc(cc1)c1ccc2c(c1)c(=O)c(c[nH]2)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C22H22N2O4/c1-14(24-8-10-28-11-9-24)15-2-4-16(5-3-15)17-6-7-20-18(12-17)21(25)19(13-23-20)22(26)27/h2-7,12-14H,8-11H2,1H3,(H,23,25)(H,26,27)
• InChIKey: FNQFWFKICWGTMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(morpholin-4-yl)ethyl]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 6-{4-[1-(morpholin-4-yl)ethyl]phenyl}-4-oxo-1H-quinoline-3-carboxylic acid
• 别名: 6-[4-(1-morpholin-4-ylethyl)phenyl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 5.7535806
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8109454
• LogD (pH = 7.4): 1.8610399
• Log P: 2.040399
• 摩尔折射率: 108.2652 cm^3
• 极化性: 41.89659 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 3.65
• LOG S: -4.68
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 4