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

• ChemBase编号: 205119
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)OCO1)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=c1cc(CN2CCN(CC2)c2ccccc2)c2c(o1)cc1c(c2)OCO1
• InChI: InChI=1S/C21H20N2O4/c24-21-10-15(17-11-19-20(26-14-25-19)12-18(17)27-21)13-22-6-8-23(9-7-22)16-4-2-1-3-5-16/h1-5,10-12H,6-9,13-14H2
• InChIKey: KIGUFWNTHOFZKZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261029
• PubChem CID: 1771985

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6218328
• LogD (pH = 7.4): 2.7884903
• Log P: 2.8722029
• 摩尔折射率: 101.6476 cm^3
• 极化性: 38.902847 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