1-methyl-3-{[2-methyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 609159
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CC(=O)N(CC1C)c1c(C)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1Cc1cc2ccccc2n(c1=O)C)c1ccccc1C
• InChI: InChI=1S/C23H25N3O2/c1-16-8-4-6-10-20(16)26-13-17(2)25(15-22(26)27)14-19-12-18-9-5-7-11-21(18)24(3)23(19)28/h4-12,17H,13-15H2,1-3H3
• InChIKey: JTSQHHPGHHBMQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[2-methyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-{[2-methyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl}quinolin-2-one
• 别名: 1-methyl-3-{[2-methyl-4-(2-methylphenyl)-5-oxo-1-piperazinyl]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 17.521666
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1031778
• LogD (pH = 7.4): 2.7971282
• Log P: 2.819557
• 摩尔折射率: 111.2225 cm^3
• 极化性: 42.400112 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 3.97
• LOG S: -5.33
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3