14-{2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl}-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 329162
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: c1(C2c3c(nc4n3cccc4)CNC(=O)C2)c2c3n(c(=O)c1)CCCc3ccc2
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc(=O)n3c4c1cccc4CCC3)n1c(n2)cccc1
• InChI: InChI=1S/C23H20N4O2/c28-20-11-17(23-18(13-24-20)25-19-8-1-2-9-26(19)23)16-12-21(29)27-10-4-6-14-5-3-7-15(16)22(14)27/h1-3,5,7-9,12,17H,4,6,10-11,13H2,(H,24,28)
• InChIKey: URJXKEOQWRKQOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-{2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-4-yl}-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-{2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-4-yl}-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(5-oxo-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-7-yl)-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 13.933118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7566178
• LogD (pH = 7.4): 1.1054107
• Log P: 1.1125624
• 摩尔折射率: 110.6829 cm^3
• 极化性: 41.334553 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.94
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 1