3-bromo-1-ethyl-1H,4H,7H-[1,3]dioxolo[4,5-g]cinnolin-4-one

• ChemBase编号: 87154
• 分子式: C11H9BrN2O3
• 平均质量: 297.10476
• 单一同位素质量: 295.97965416
• SMILES: n1c(c(=O)c2cc3c(cc2n1CC)OCO3)Br
• Canonical SMILES: CCn1nc(Br)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C11H9BrN2O3/c1-2-14-7-4-9-8(16-5-17-9)3-6(7)10(15)11(12)13-14/h3-4H,2,5H2,1H3
• InChIKey: PEKXZCZTNAVIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-1-ethyl-1H,4H,7H-[1,3]dioxolo[4,5-g]cinnolin-4-one
• IUPAC传统名: 3-bromo-1-ethyl-7H-[1,3]dioxolo[4,5-g]cinnolin-4-one
• 别名: 3-bromo-1-ethyl-1,4-dihydro[1,3]dioxolo[4,5-g]cinnolin-4-one

登记号

• MDL号: MFCD00179129
• PubChem SID: 162074270
• PubChem CID: 94107

理论计算性质

• LogD (pH = 5.5): 2.3424463
• LogD (pH = 7.4): 2.3424463
• Log P: 2.3424463
• 摩尔折射率: 74.7136 cm^3
• 极化性: 24.277145 Å^3
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0