1-(2-methylpropyl)-7-(methylsulfanyl)-3-[({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 536646
• 分子式: C26H39N3O2S
• 平均质量: 457.67176
• 单一同位素质量: 457.2762985
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CNCC1(N2CCOCC2)CCCCC1)CC(C)C
• Canonical SMILES: CSc1ccc2c(c1)n(CC(C)C)c(=O)c(c2)CNCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C26H39N3O2S/c1-20(2)18-29-24-16-23(32-3)8-7-21(24)15-22(25(29)30)17-27-19-26(9-5-4-6-10-26)28-11-13-31-14-12-28/h7-8,15-16,20,27H,4-6,9-14,17-19H2,1-3H3
• InChIKey: PTMWUWLFJDDIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-7-(methylsulfanyl)-3-[({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-methylpropyl)-7-(methylsulfanyl)-3-[({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)methyl]quinolin-2-one
• 别名: 1-isobutyl-7-(methylthio)-3-[({[1-(4-morpholinyl)cyclohexyl]methyl}amino)methyl]-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73081076
• LogD (pH = 7.4): 2.6035488
• Log P: 4.29739
• 摩尔折射率: 135.4595 cm^3
• 极化性: 52.79792 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.99
• LOG S: -3.63
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 6