8-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one

• ChemBase编号: 120021
• 分子式: C14H8Cl2N2O4
• 平均质量: 339.13032
• 单一同位素质量: 337.98611211
• SMILES: n1(c(c(nc1)Cl)Cl)Cc1c2c(oc(=O)c1)cc1c(c2)OCO1
• Canonical SMILES: O=c1cc(Cn2cnc(c2Cl)Cl)c2c(o1)cc1c(c2)OCO1
• InChI: InChI=1S/C14H8Cl2N2O4/c15-13-14(16)18(5-17-13)4-7-1-12(19)22-9-3-11-10(2-8(7)9)20-6-21-11/h1-3,5H,4,6H2
• InChIKey: SLVQVTYYCKJUNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one
• IUPAC传统名: 8-[(4,5-dichloroimidazol-1-yl)methyl]-2H-[1,3]dioxolo[4,5-g]chromen-6-one
• 别名: 8-((4,5-dichloro-1H-imidazol-1-yl)methyl)-6H-[1,3]dioxolo[4,5-g]chromen-6-one

登记号

• PubChem SID: 162214374
• PubChem CID: 49651887

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.164018
• LogD (pH = 7.4): 2.1655037
• Log P: 2.1655226
• 摩尔折射率: 79.6924 cm^3
• 极化性: 30.471766 Å^3
• 极化表面积: 62.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true