14-(2-hydroxy-7-methylquinolin-3-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 539798
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1c(nc2c(c1)ccc(c2)C)O
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc3ccc(cc3nc1O)C)n1c(n2)cccc1
• InChI: InChI=1S/C21H18N4O2/c1-12-5-6-13-9-15(21(27)24-16(13)8-12)14-10-19(26)22-11-17-20(14)25-7-3-2-4-18(25)23-17/h2-9,14H,10-11H2,1H3,(H,22,26)(H,24,27)
• InChIKey: DNERILHOGAKMNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(2-hydroxy-7-methylquinolin-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-(2-hydroxy-7-methylquinolin-3-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(2-hydroxy-7-methylquinolin-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: 11.241675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9607366
• LogD (pH = 7.4): 2.3089426
• Log P: 2.3161378
• 摩尔折射率: 102.4513 cm^3
• 极化性: 39.700962 Å^3
• 极化表面积: 79.52 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: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -4.55
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 1