5,6-dimethoxy-2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 817508
• 分子式: C16H17N3O4S
• 平均质量: 347.38888
• 单一同位素质量: 347.09397704
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)Cn1ccc2c(c1=O)ccc(c2OC)OC
• InChI: InChI=1S/C16H17N3O4S/c1-21-12-5-4-11-10(15(12)22-2)6-7-19(16(11)20)8-14-17-13(9-24-3)18-23-14/h4-7H,8-9H2,1-3H3
• InChIKey: JGSFSQIFVKFJOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethoxy-2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 5,6-dimethoxy-2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)isoquinolin-1-one
• 别名: 5,6-dimethoxy-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1212838
• LogD (pH = 7.4): 2.1212838
• Log P: 2.1212838
• 摩尔折射率: 92.9192 cm^3
• 极化性: 34.341553 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.72
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6