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

• ChemBase编号: 835870
• 分子式: C15H15N3O4
• 平均质量: 301.2973
• 单一同位素质量: 301.10625598
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)Cc1nc(on1)C
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)Cc1noc(n1)C
• InChI: InChI=1S/C15H15N3O4/c1-9-16-13(17-22-9)8-18-7-6-10-11(15(18)19)4-5-12(20-2)14(10)21-3/h4-7H,8H2,1-3H3
• InChIKey: DUAHAHGJCMOEOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethoxy-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 5,6-dimethoxy-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]isoquinolin-1-one
• 别名: 5,6-dimethoxy-2-[(5-methyl-1,2,4-oxadiazol-3-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): 1.5695589
• LogD (pH = 7.4): 1.5695589
• Log P: 1.5695589
• 摩尔折射率: 80.439 cm^3
• 极化性: 29.37218 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.83
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4