6-methyl-4-[2-methyl-4-(2-methylphenyl)-5-oxopiperazine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 408772
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2c(C)cccc2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CC(=O)N(CC1C)c1ccccc1C
• InChI: InChI=1S/C23H23N3O3/c1-14-8-9-19-17(10-14)18(11-21(27)24-19)23(29)25-13-22(28)26(12-16(25)3)20-7-5-4-6-15(20)2/h4-11,16H,12-13H2,1-3H3,(H,24,27)
• InChIKey: UQQYMJCJRGLIQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[2-methyl-4-(2-methylphenyl)-5-oxopiperazine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-4-[2-methyl-4-(2-methylphenyl)-5-oxopiperazine-1-carbonyl]-1H-quinolin-2-one
• 别名: 6-methyl-4-{[2-methyl-4-(2-methylphenyl)-5-oxo-1-piperazinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.541079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.776883
• LogD (pH = 7.4): 2.776883
• Log P: 2.7768831
• 摩尔折射率: 112.904 cm^3
• 极化性: 41.993782 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.56
• LOG S: -4.22
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2