1-methyl-3-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 860590
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=c1c(CN2CCCN(CC2)Cc2cccnc2)cc2c(n1C)cccc2
• InChI: InChI=1S/C22H26N4O/c1-24-21-8-3-2-7-19(21)14-20(22(24)27)17-26-11-5-10-25(12-13-26)16-18-6-4-9-23-15-18/h2-4,6-9,14-15H,5,10-13,16-17H2,1H3
• InChIKey: GVKXEMYHUXLVIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}quinolin-2-one
• 别名: 1-methyl-3-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5156523
• LogD (pH = 7.4): 0.21268627
• Log P: 1.6986142
• 摩尔折射率: 109.6249 cm^3
• 极化性: 41.918846 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.17
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4