ethyl 2-{[9-oxo-8-(prop-2-en-1-yl)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl]oxy}acetate

• ChemBase编号: 221741
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(=O)n2c(nc3c1c(c(OCC(=O)OCC)cc3)CC=C)CCC2
• Canonical SMILES: C=CCc1c(OCC(=O)OCC)ccc2c1c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C18H20N2O4/c1-3-6-12-14(24-11-16(21)23-4-2)9-8-13-17(12)18(22)20-10-5-7-15(20)19-13/h3,8-9H,1,4-7,10-11H2,2H3
• InChIKey: ULKLWRJWSMJUEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[9-oxo-8-(prop-2-en-1-yl)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl]oxy}acetate
• IUPAC传统名: ethyl 2-{[9-oxo-8-(prop-2-en-1-yl)-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl]oxy}acetate

登记号

• PubChem SID: 164277651
• PubChem CID: 29148123

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1363647
• LogD (pH = 7.4): 2.1455855
• Log P: 2.1457043
• 摩尔折射率: 91.5347 cm^3
• 极化性: 33.890736 Å^3
• 极化表面积: 68.2 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