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

• ChemBase编号: 206320
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)OCO1)CN1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)Cc1cc(=O)oc2c1cc1OCOc1c2
• InChI: InChI=1S/C22H22N2O5/c1-26-17-4-2-16(3-5-17)24-8-6-23(7-9-24)13-15-10-22(25)29-19-12-21-20(11-18(15)19)27-14-28-21/h2-5,10-12H,6-9,13-14H2,1H3
• InChIKey: QIEBXEBUDACELR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262230
• PubChem CID: 1807440

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5259385
• LogD (pH = 7.4): 2.6416981
• Log P: 2.7145317
• 摩尔折射率: 108.1108 cm^3
• 极化性: 41.429585 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 4
• 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