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

• ChemBase编号: 217733
• 分子式: C26H26N2O5
• 平均质量: 446.49504
• 单一同位素质量: 446.18417194
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C26H26N2O5/c1-17-19-13-21-22(18-5-3-2-4-6-18)16-32-23(21)15-24(19)33-26(31)20(17)14-25(30)28-9-7-27(8-10-28)11-12-29/h2-6,13,15-16,29H,7-12,14H2,1H3
• InChIKey: YFPFJJABXYIUKW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273643
• PubChem CID: 16407729

理论计算性质

• Acid pKa: 14.661332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77801037
• LogD (pH = 7.4): 2.083327
• Log P: 2.2064075
• 摩尔折射率: 124.3894 cm^3
• 极化性: 50.232048 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5
• 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