1-methyl-3-[4-(2-methylphenyl)-3-oxopiperazine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 671851
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(C(=O)N2CC(=O)N(c3c(C)cccc3)CC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: O=C1CN(CCN1c1ccccc1C)C(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H21N3O3/c1-15-7-3-5-9-18(15)25-12-11-24(14-20(25)26)22(28)17-13-23(2)19-10-6-4-8-16(19)21(17)27/h3-10,13H,11-12,14H2,1-2H3
• InChIKey: MYJJOPCGXKLJHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[4-(2-methylphenyl)-3-oxopiperazine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-methyl-3-[4-(2-methylphenyl)-3-oxopiperazine-1-carbonyl]quinolin-4-one
• 别名: 1-methyl-3-{[4-(2-methylphenyl)-3-oxo-1-piperazinyl]carbonyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.290148
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1317587
• LogD (pH = 7.4): 2.1317625
• Log P: 2.1317627
• 摩尔折射率: 107.4934 cm^3
• 极化性: 40.15582 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.23
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2