8-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one

• ChemBase编号: 206341
• 分子式: C21H19FN2O4
• 平均质量: 382.3849632
• 单一同位素质量: 382.13288532
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)OCO1)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1cc(=O)oc2c1cc1OCOc1c2
• InChI: InChI=1S/C21H19FN2O4/c22-15-1-3-16(4-2-15)24-7-5-23(6-8-24)12-14-9-21(25)28-18-11-20-19(10-17(14)18)26-13-27-20/h1-4,9-11H,5-8,12-13H2
• InChIKey: XZJBVXSZJGEIMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one
• IUPAC传统名: 8-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-2H-[1,3]dioxolo[4,5-g]chromen-6-one

登记号

• PubChem SID: 164262251
• PubChem CID: 1807490

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8890136
• LogD (pH = 7.4): 2.9518578
• Log P: 3.0149047
• 摩尔折射率: 101.864 cm^3
• 极化性: 38.59505 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3
• 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