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

• ChemBase编号: 206413
• 分子式: C23H22N2O6
• 平均质量: 422.43058
• 单一同位素质量: 422.14778643
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)OCO1)CN1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=c1cc(CN2CCN(CC2)Cc2ccc3c(c2)OCO3)c2c(o1)cc1c(c2)OCO1
• InChI: InChI=1S/C23H22N2O6/c26-23-8-16(17-9-21-22(30-14-29-21)10-19(17)31-23)12-25-5-3-24(4-6-25)11-15-1-2-18-20(7-15)28-13-27-18/h1-2,7-10H,3-6,11-14H2
• InChIKey: QHZJHGOMXHBMGF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262323
• PubChem CID: 1775464

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.46538287
• LogD (pH = 7.4): 2.0438468
• Log P: 2.3287892
• 摩尔折射率: 111.5286 cm^3
• 极化性: 43.615486 Å^3
• 极化表面积: 69.7 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