3-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 732792
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C22H23N3O3/c1-15-14-24(19-9-5-6-10-20(19)28-2)11-12-25(15)22(27)17-13-16-7-3-4-8-18(16)23-21(17)26/h3-10,13,15H,11-12,14H2,1-2H3,(H,23,26)
• InChIKey: WGYOPRRMFDEJBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.771706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.82158
• LogD (pH = 7.4): 2.8219323
• Log P: 2.8219385
• 摩尔折射率: 110.3997 cm^3
• 极化性: 40.931973 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.72
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3