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

• ChemBase编号: 646501
• 分子式: C13H10N4O3
• 平均质量: 270.2435
• 单一同位素质量: 270.0752902
• SMILES: c1(nc(on1)Cn1c(=O)c2c(cc1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C13H10N4O3/c14-11(18)12-15-10(20-16-12)7-17-6-5-8-3-1-2-4-9(8)13(17)19/h1-6H,7H2,(H2,14,18)
• InChIKey: PYZRRCKOMPEJFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.92578495
• LogD (pH = 7.4): 0.92578036
• Log P: 0.925785
• 摩尔折射率: 71.6275 cm^3
• 极化性: 25.443369 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.182328
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 0.4
• LOG S: -1.51
• 极化表面积: 104.01 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5