5-({3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 782771
• 分子式: C15H10N4O3
• 平均质量: 294.2649
• 单一同位素质量: 294.0752902
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)Cc1nc(no1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)Cn1c(=O)c2c3c1cccc3ccc2
• InChI: InChI=1S/C15H10N4O3/c16-13(20)14-17-11(22-18-14)7-19-10-6-2-4-8-3-1-5-9(12(8)10)15(19)21/h1-6H,7H2,(H2,16,20)
• InChIKey: XBKGVZZSBFGBCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-[(2-oxobenzo[cd]indol-1(2H)-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.182302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0949601
• LogD (pH = 7.4): 1.0949554
• Log P: 1.0949601
• 摩尔折射率: 78.3946 cm^3
• 极化性: 29.53444 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.76
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 3