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

• ChemBase编号: 749598
• 分子式: C14H13N3O2S
• 平均质量: 287.33692
• 单一同位素质量: 287.07284767
• SMILES: n1(c(=O)c2c(cc1)cccc2)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C14H13N3O2S/c1-20-9-12-15-13(19-16-12)8-17-7-6-10-4-2-3-5-11(10)14(17)18/h2-7H,8-9H2,1H3
• InChIKey: IJXOSVPTGQCEJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.513452
• LogD (pH = 7.4): 2.513452
• Log P: 2.513452
• 摩尔折射率: 79.9928 cm^3
• 极化性: 29.253769 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: 1.94
• LOG S: -2.95
• 极化表面积: 60.92 Å^2
• 可自由旋转的化学键: 4