6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 557341
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CN1CCN(c2ncccc2)CC1)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc2cc(CN3CCN(CC3)c3ccccn3)c(=O)n(c2cc1OC)Cc1ccc(cc1)C
• InChI: InChI=1S/C29H32N4O3/c1-21-7-9-22(10-8-21)19-33-25-18-27(36-3)26(35-2)17-23(25)16-24(29(33)34)20-31-12-14-32(15-13-31)28-6-4-5-11-30-28/h4-11,16-18H,12-15,19-20H2,1-3H3
• InChIKey: GZTYWANILPHWGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}quinolin-2-one
• 别名: 6,7-dimethoxy-1-(4-methylbenzyl)-3-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3237581
• LogD (pH = 7.4): 4.0535893
• Log P: 4.322311
• 摩尔折射率: 143.5391 cm^3
• 极化性: 54.227997 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -5.05
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5