2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)-N-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase编号: 220030
• 分子式: C24H27N3O6
• 平均质量: 453.48768
• 单一同位素质量: 453.1899856
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)NC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C24H27N3O6/c1-30-19-11-15(12-20(31-2)23(19)32-3)25-22(28)14-33-16-8-9-18-17(13-16)24(29)27-10-6-4-5-7-21(27)26-18/h8-9,11-13H,4-7,10,14H2,1-3H3,(H,25,28)
• InChIKey: XEQNXPOYWCMLAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)-N-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: 2-({12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-2-yl}oxy)-N-(3,4,5-trimethoxyphenyl)acetamide

登记号

• PubChem SID: 164275940
• PubChem CID: 17571889

理论计算性质

• Acid pKa: 12.47351
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3792121
• LogD (pH = 7.4): 2.3946528
• Log P: 2.394857
• 摩尔折射率: 124.5986 cm^3
• 极化性: 46.221962 Å^3
• 极化表面积: 98.69 Å^2
• 可自由旋转的化学键: 7
• 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