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

• ChemBase编号: 226095
• 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)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C24H27N3O5/c1-30-20-10-7-16(12-21(20)31-2)14-25-23(28)15-32-17-8-9-19-18(13-17)24(29)27-11-5-3-4-6-22(27)26-19/h7-10,12-13H,3-6,11,14-15H2,1-2H3,(H,25,28)
• InChIKey: LDZZSFNIEBOZTB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282005
• PubChem CID: 71692074

理论计算性质

• Acid pKa: 13.468618
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2437863
• LogD (pH = 7.4): 2.2592318
• Log P: 2.259433
• 摩尔折射率: 121.1896 cm^3
• 极化性: 45.52469 Å^3
• 极化表面积: 89.46 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