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

• ChemBase编号: 447059
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)C(C(=O)NCCc1nc[nH]c1)C
• Canonical SMILES: O=C(C(n1c(=O)c2c3c1cccc3ccc2)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H18N4O2/c1-12(18(24)21-9-8-14-10-20-11-22-14)23-16-7-3-5-13-4-2-6-15(17(13)16)19(23)25/h2-7,10-12H,8-9H2,1H3,(H,20,22)(H,21,24)
• InChIKey: FVZFUJICYHGMRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-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-[2-(1H-imidazol-4-yl)ethyl]-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-[2-(1H-imidazol-4-yl)ethyl]-2-(2-oxobenzo[cd]indol-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.09755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5442964
• LogD (pH = 7.4): 1.2813694
• Log P: 1.3333963
• 摩尔折射率: 94.1416 cm^3
• 极化性: 36.943165 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 0.89
• LOG S: -3.51
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5