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

• ChemBase编号: 638645
• 分子式: C23H26ClN5O3
• 平均质量: 455.93724
• 单一同位素质量: 455.1724174
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CN1CCN(c2ncccn2)CC1)CC(=C)Cl
• Canonical SMILES: COc1cc2cc(CN3CCN(CC3)c3ncccn3)c(=O)n(c2cc1OC)CC(=C)Cl
• InChI: InChI=1S/C23H26ClN5O3/c1-16(24)14-29-19-13-21(32-3)20(31-2)12-17(19)11-18(22(29)30)15-27-7-9-28(10-8-27)23-25-5-4-6-26-23/h4-6,11-13H,1,7-10,14-15H2,2-3H3
• InChIKey: SMCCDWHZKSLFBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}quinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-6,7-dimethoxy-3-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.8365694
• LogD (pH = 7.4): 2.258388
• Log P: 2.4309201
• 摩尔折射率: 126.2179 cm^3
• 极化性: 47.272118 Å^3
• 极化表面积: 71.03 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: 6
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.62
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5