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

• ChemBase编号: 391563
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C23H23N3O3/c1-16-7-9-17(10-8-16)14-25-11-12-26(15-21(25)27)23(29)19-13-18-5-3-4-6-20(18)24(2)22(19)28/h3-10,13H,11-12,14-15H2,1-2H3
• InChIKey: ZKTKWDURUDNEAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.4041
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8736234
• LogD (pH = 7.4): 1.8736234
• Log P: 1.8736234
• 摩尔折射率: 111.47 cm^3
• 极化性: 42.08464 Å^3
• 极化表面积: 60.93 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: 1.97
• LOG S: -3.72
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3