3-{[(2-methoxyethyl)(propan-2-yl)amino]methyl}-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 620062
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN(C(C)C)CCOC
• Canonical SMILES: COCCN(C(C)C)Cc1cc2ccc(cc2[nH]c1=O)SC
• InChI: InChI=1S/C17H24N2O2S/c1-12(2)19(7-8-21-3)11-14-9-13-5-6-15(22-4)10-16(13)18-17(14)20/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,18,20)
• InChIKey: GSHSBZQPNAIYFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.361201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.292322
• LogD (pH = 7.4): 1.3934461
• Log P: 2.7752929
• 摩尔折射率: 96.1076 cm^3
• 极化性: 36.14489 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.34
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 7