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

• ChemBase编号: 219792
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)COc1ccc3c(c1)c(=O)n1c(n3)CCCCC1)c[nH]2
• InChI: InChI=1S/C26H28N4O4/c1-33-18-6-8-22-20(13-18)17(15-28-22)10-11-27-25(31)16-34-19-7-9-23-21(14-19)26(32)30-12-4-2-3-5-24(30)29-23/h6-9,13-15,28H,2-5,10-12,16H2,1H3,(H,27,31)
• InChIKey: XTDLOPGIGQEWAB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275702
• PubChem CID: 17571679

理论计算性质

• Acid pKa: 14.603458
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7888808
• LogD (pH = 7.4): 2.8043268
• Log P: 2.8045275
• 摩尔折射率: 130.5679 cm^3
• 极化性: 50.01815 Å^3
• 极化表面积: 96.02 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