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

• ChemBase编号: 225850
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NCCOc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCCNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C24H27N3O5/c1-30-20-7-4-5-8-21(20)31-14-12-25-23(28)16-32-17-10-11-19-18(15-17)24(29)27-13-6-2-3-9-22(27)26-19/h4-5,7-8,10-11,15H,2-3,6,9,12-14,16H2,1H3,(H,25,28)
• InChIKey: MCLJHDUAYXTCCD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281760
• PubChem CID: 71691866

理论计算性质

• Acid pKa: 14.292321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.321034
• LogD (pH = 7.4): 2.33648
• Log P: 2.3366807
• 摩尔折射率: 120.666 cm^3
• 极化性: 45.529255 Å^3
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 8
• 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