3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 634944
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN(Cc1oncc1)C
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN(Cc1ccno1)C
• InChI: InChI=1S/C16H17N3O2S/c1-19(10-13-5-6-17-21-13)9-12-7-11-3-4-14(22-2)8-15(11)18-16(12)20/h3-8H,9-10H2,1-2H3,(H,18,20)
• InChIKey: LBUGGUBYDIGSOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.361248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32979092
• LogD (pH = 7.4): 1.8347889
• Log P: 2.057905
• 摩尔折射率: 91.8288 cm^3
• 极化性: 33.660664 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.09
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5