2-methyl-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4-dihydroquinolin-4-one

• ChemBase编号: 859401
• 分子式: C15H15N3O2S
• 平均质量: 301.3635
• 单一同位素质量: 301.08849774
• SMILES: n1(c(cc(=O)c2c1cccc2)C)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C15H15N3O2S/c1-10-7-13(19)11-5-3-4-6-12(11)18(10)8-15-16-14(9-21-2)17-20-15/h3-7H,8-9H2,1-2H3
• InChIKey: MLDOFCJORSVDMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-methyl-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)quinolin-4-one
• 别名: 2-methyl-1-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 17.035952
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6886635
• LogD (pH = 7.4): 2.6886635
• Log P: 2.6886635
• 摩尔折射率: 86.7329 cm^3
• 极化性: 31.212069 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.24
• 极化表面积: 60.92 Å^2
• 可自由旋转的化学键: 4