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

• ChemBase编号: 204015
• 分子式: C21H19ClN2O4
• 平均质量: 398.83956
• 单一同位素质量: 398.10333478
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)OCO1)CN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cc(=O)oc2c1cc1OCOc1c2
• InChI: InChI=1S/C21H19ClN2O4/c22-15-2-1-3-16(9-15)24-6-4-23(5-7-24)12-14-8-21(25)28-18-11-20-19(10-17(14)18)26-13-27-20/h1-3,8-11H,4-7,12-13H2
• InChIKey: LCCMSZFWSLUMSQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259925
• PubChem CID: 1767536

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3272514
• LogD (pH = 7.4): 3.4097342
• Log P: 3.4762475
• 摩尔折射率: 106.4524 cm^3
• 极化性: 40.7896 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