14-(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 785526
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1c(=O)[nH]c2c(c1)cc(cc2C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc3cc(C)cc(c3[nH]c1=O)C)n1c(n2)cccc1
• InChI: InChI=1S/C22H20N4O2/c1-12-7-13(2)20-14(8-12)9-16(22(28)25-20)15-10-19(27)23-11-17-21(15)26-6-4-3-5-18(26)24-17/h3-9,15H,10-11H2,1-2H3,(H,23,27)(H,25,28)
• InChIKey: QVDVDTKHCUOBLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-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-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-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: 13.758304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5318961
• LogD (pH = 7.4): 1.8799106
• Log P: 1.8870379
• 摩尔折射率: 109.8139 cm^3
• 极化性: 40.071804 Å^3
• 极化表面积: 75.5 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: 2
• Log P: 1.09
• LOG S: -2.85
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 1