N-(2-butyl-4-oxo-3,4-dihydroquinazolin-3-yl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

• ChemBase编号: 191772
• 分子式: C24H22N4O4
• 平均质量: 430.45588
• 单一同位素质量: 430.1641052
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)Nn1c(=O)c2c(nc1CCCC)cccc2
• Canonical SMILES: CCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C24H22N4O4/c1-2-3-11-18-25-17-10-5-4-8-15(17)23(31)28(18)26-22(30)19-21(29)16-9-6-7-14-12-13-27(20(14)16)24(19)32/h4-10,29H,2-3,11-13H2,1H3,(H,26,30)
• InChIKey: XNADVQOUEDFBQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-butyl-4-oxo-3,4-dihydroquinazolin-3-yl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide
• IUPAC传统名: N-(2-butyl-4-oxoquinazolin-3-yl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide

登记号

• PubChem SID: 164247682
• PubChem CID: 54682389

理论计算性质

• Acid pKa: 5.8564143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.173628
• LogD (pH = 7.4): 0.794007
• Log P: 2.331803
• 摩尔折射率: 121.1123 cm^3
• 极化性: 44.40132 Å^3
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds