N-(2-benzyl-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: 192683
• 分子式: C27H20N4O4
• 平均质量: 464.4721
• 单一同位素质量: 464.14845514
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)Nn1c(nc2c(c1=O)cccc2)Cc1ccccc1
• Canonical SMILES: O=C(c1c(O)c2cccc3c2n(c1=O)CC3)Nn1c(Cc2ccccc2)nc2c(c1=O)cccc2
• InChI: InChI=1S/C27H20N4O4/c32-24-19-11-6-9-17-13-14-30(23(17)19)27(35)22(24)25(33)29-31-21(15-16-7-2-1-3-8-16)28-20-12-5-4-10-18(20)26(31)34/h1-12,32H,13-15H2,(H,29,33)
• InChIKey: AJRLGJKOPZOGNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-benzyl-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-benzyl-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: 164248593
• PubChem CID: 54682399

理论计算性质

• Acid pKa: 5.851671
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4168766
• LogD (pH = 7.4): 1.0341249
• Log P: 2.5764697
• 摩尔折射率: 132.0053 cm^3
• 极化性: 48.453175 Å^3
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 4
• 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