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

• ChemBase编号: 658188
• 分子式: C16H12N4O3
• 平均质量: 308.29148
• 单一同位素质量: 308.09094026
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)Cc1nc(on1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)Cn1c(=O)c2c3c1cccc3ccc2
• InChI: InChI=1S/C16H12N4O3/c1-17-14(21)15-18-12(19-23-15)8-20-11-7-3-5-9-4-2-6-10(13(9)11)16(20)22/h2-7H,8H2,1H3,(H,17,21)
• InChIKey: PMDFJQGDKDGMEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-({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-5-carboxamide
• IUPAC传统名: N-methyl-3-({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-5-carboxamide
• 别名: N-methyl-3-[(2-oxobenzo[cd]indol-1(2H)-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.610384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3305467
• LogD (pH = 7.4): 1.3305225
• Log P: 1.330547
• 摩尔折射率: 83.2913 cm^3
• 极化性: 31.369726 Å^3

Provided by Chembridge

• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.16