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

• ChemBase编号: 557831
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)C(C(=O)NCc1n(cnc1)CC)C
• Canonical SMILES: CCn1cncc1CNC(=O)C(n1c(=O)c2c3c1cccc3ccc2)C
• InChI: InChI=1S/C20H20N4O2/c1-3-23-12-21-10-15(23)11-22-19(25)13(2)24-17-9-5-7-14-6-4-8-16(18(14)17)20(24)26/h4-10,12-13H,3,11H2,1-2H3,(H,22,25)
• InChIKey: UIWWIYNILJRDJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.621904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0392729
• LogD (pH = 7.4): 1.4825808
• Log P: 1.5153968
• 摩尔折射率: 99.4872 cm^3
• 极化性: 38.702763 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -4.09
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5