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

• ChemBase编号: 727229
• 分子式: C14H18N2O2S
• 平均质量: 278.36992
• 单一同位素质量: 278.10889883
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN(CCO)C
• Canonical SMILES: OCCN(Cc1cc2ccc(cc2[nH]c1=O)SC)C
• InChI: InChI=1S/C14H18N2O2S/c1-16(5-6-17)9-11-7-10-3-4-12(19-2)8-13(10)15-14(11)18/h3-4,7-8,17H,5-6,9H2,1-2H3,(H,15,18)
• InChIKey: SQAWIHVONTTXJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.358806
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3361497
• LogD (pH = 7.4): 0.43678144
• Log P: 1.3587834
• 摩尔折射率: 82.189 cm^3
• 极化性: 30.54464 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.65
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5