1-(2-chloroprop-2-en-1-yl)-3-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 741957
• 分子式: C26H27ClN4OS
• 平均质量: 479.03678
• 单一同位素质量: 478.15941018
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CN(C(c1n[nH]c(c1)c1ccccc1)C)C)CC(=C)Cl
• Canonical SMILES: CSc1ccc2c(c1)n(CC(=C)Cl)c(=O)c(c2)CN(C(c1n[nH]c(c1)c1ccccc1)C)C
• InChI: InChI=1S/C26H27ClN4OS/c1-17(27)15-31-25-13-22(33-4)11-10-20(25)12-21(26(31)32)16-30(3)18(2)23-14-24(29-28-23)19-8-6-5-7-9-19/h5-14,18H,1,15-16H2,2-4H3,(H,28,29)
• InChIKey: UKIOPFKFEBOJME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroprop-2-en-1-yl)-3-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-3-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)-7-(methylsulfanyl)quinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-3-({methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}methyl)-7-(methylthio)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 11.477764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4873652
• LogD (pH = 7.4): 4.9384546
• Log P: 5.1270843
• 摩尔折射率: 140.1769 cm^3
• 极化性: 54.398018 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.95
• LOG S: -5.96
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 7