6-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-3,5-dimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase编号: 218311
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H24N2O5/c1-13-12-27-18-11-19-16(9-15(13)18)14(2)17(21(26)28-19)10-20(25)23-5-3-22(4-6-23)7-8-24/h9,11-12,24H,3-8,10H2,1-2H3
• InChIKey: BRXIJASWTJWGOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-3,5-dimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC传统名: 6-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-3,5-dimethylfuro[3,2-g]chromen-7-one

登记号

• PubChem SID: 164274221
• PubChem CID: 16408283

理论计算性质

• 摩尔折射率: 104.2944 cm^3
• 极化性: 41.04217 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.661446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35579357
• LogD (pH = 7.4): 0.9495231
• Log P: 1.0726035

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds