3-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}-6-methyl-1-(prop-2-en-1-yl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 664994
• 分子式: C24H26ClN3O
• 平均质量: 407.93574
• 单一同位素质量: 407.17644015
• SMILES: c1(c(=O)n(c2c(c1)cc(cc2)C)CC=C)CN1CCN(c2c(Cl)cccc2)CC1
• Canonical SMILES: C=CCn1c(=O)c(CN2CCN(CC2)c2ccccc2Cl)cc2c1ccc(c2)C
• InChI: InChI=1S/C24H26ClN3O/c1-3-10-28-22-9-8-18(2)15-19(22)16-20(24(28)29)17-26-11-13-27(14-12-26)23-7-5-4-6-21(23)25/h3-9,15-16H,1,10-14,17H2,2H3
• InChIKey: QOQXTDOYSLUMPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}-6-methyl-1-(prop-2-en-1-yl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}-6-methyl-1-(prop-2-en-1-yl)quinolin-2-one
• 别名: 1-allyl-3-{[4-(2-chlorophenyl)-1-piperazinyl]methyl}-6-methyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2462547
• LogD (pH = 7.4): 4.6882577
• Log P: 4.87169
• 摩尔折射率: 121.811 cm^3
• 极化性: 45.809734 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.36
• LOG S: -4.54
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 5