N-[2-(4-hydroxyphenyl)ethyl]-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

• ChemBase编号: 220230
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCCc1ccc(cc1)O
• Canonical SMILES: O=C(COc1ccc2c(c1)c(=O)n1c(n2)CCC1)NCCc1ccc(cc1)O
• InChI: InChI=1S/C21H21N3O4/c25-15-5-3-14(4-6-15)9-10-22-20(26)13-28-16-7-8-18-17(12-16)21(27)24-11-1-2-19(24)23-18/h3-8,12,25H,1-2,9-11,13H2,(H,22,26)
• InChIKey: HWZIAKGXINNLJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)ethyl]-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)ethyl]-2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

登记号

• PubChem SID: 164276140
• PubChem CID: 17572055

理论计算性质

• Acid pKa: 9.504584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6501795
• LogD (pH = 7.4): 1.6670943
• Log P: 1.670734
• 摩尔折射率: 105.7971 cm^3
• 极化性: 39.24805 Å^3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 6
• 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