5-[(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 678071
• 分子式: C16H16N4O5
• 平均质量: 344.32204
• 单一同位素质量: 344.11206963
• SMILES: c1(nc(on1)Cn1c(=O)c2c(cc1)c(c(cc2)OC)OC)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)Cn1ccc2c(c1=O)ccc(c2OC)OC
• InChI: InChI=1S/C16H16N4O5/c1-17-15(21)14-18-12(25-19-14)8-20-7-6-9-10(16(20)22)4-5-11(23-2)13(9)24-3/h4-7H,8H2,1-3H3,(H,17,21)
• InChIKey: SFXUOLOPXQHFLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-[(5,6-dimethoxy-1-oxoisoquinolin-2-yl)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-[(5,6-dimethoxy-1-oxoisoquinolin-2(1H)-yl)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.634978
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.76920354
• LogD (pH = 7.4): 0.7692013
• Log P: 0.7692036
• 摩尔折射率: 89.4506 cm^3
• 极化性: 32.378803 Å^3
• 极化表面积: 106.79 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: 7
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.67
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 5