14-(1-methyl-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: 645937
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C1c2c(nc3n2cccc3)CNC(=O)C1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc3ccccc3n(c1=O)C)n1c(n2)cccc1
• InChI: InChI=1S/C21H18N4O2/c1-24-17-7-3-2-6-13(17)10-15(21(24)27)14-11-19(26)22-12-16-20(14)25-9-5-4-8-18(25)23-16/h2-10,14H,11-12H2,1H3,(H,22,26)
• InChIKey: QWZNRNJTHLRMGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(1-methyl-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-(1-methyl-2-oxoquinolin-3-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(1-methyl-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: 13.93652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36911985
• LogD (pH = 7.4): 0.71713376
• Log P: 0.72426116
• 摩尔折射率: 102.8474 cm^3
• 极化性: 38.383987 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: 0.58
• LOG S: -2.31
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 1