3-({[(1-ethyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 497745
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1cc2ccc(cc2[nH]c1=O)SC)C
• InChI: InChI=1S/C19H25N3O2S/c1-4-22-11-13(7-18(22)23)10-21(2)12-15-8-14-5-6-16(25-3)9-17(14)20-19(15)24/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H,20,24)
• InChIKey: FOIVHGOSTCEOCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1-ethyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(1-ethyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}methyl)-7-(methylsulfanyl)-1H-quinolin-2-one
• 别名: 3-{[[(1-ethyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino]methyl}-7-(methylthio)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.361396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6541181
• LogD (pH = 7.4): -0.052868847
• Log P: 1.5381881
• 摩尔折射率: 105.8401 cm^3
• 极化性: 39.61374 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.46
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6