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

• ChemBase编号: 686645
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(c(=O)c2cc(c3cc(C(N4CCCC4)C)ccc3)ccc2[nH]c1)C(=O)O
• Canonical SMILES: CC(c1cccc(c1)c1ccc2c(c1)c(=O)c(c[nH]2)C(=O)O)N1CCCC1
• InChI: InChI=1S/C22H22N2O3/c1-14(24-9-2-3-10-24)15-5-4-6-16(11-15)17-7-8-20-18(12-17)21(25)19(13-23-20)22(26)27/h4-8,11-14H,2-3,9-10H2,1H3,(H,23,25)(H,26,27)
• InChIKey: VBFAGKMHKUQBNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.715494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.460889
• LogD (pH = 7.4): 1.8562796
• Log P: 1.8384203
• 摩尔折射率: 106.7317 cm^3
• 极化性: 41.217125 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 4.66
• LOG S: -5.43
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4