7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(pyridin-2-yl)-2H-chromen-2-one

• ChemBase编号: 190848
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(c(=O)oc2c(CN3CCN(CC3)CCO)c(ccc2c1)O)c1ncccc1
• Canonical SMILES: OCCN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)c(c2)c1ccccn1
• InChI: InChI=1S/C21H23N3O4/c25-12-11-23-7-9-24(10-8-23)14-17-19(26)5-4-15-13-16(21(27)28-20(15)17)18-3-1-2-6-22-18/h1-6,13,25-26H,7-12,14H2
• InChIKey: ZPPPXNDLBGFMNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(pyridin-2-yl)-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(pyridin-2-yl)chromen-2-one

登记号

• PubChem SID: 164246758
• PubChem CID: 5735154

理论计算性质

• Acid pKa: 8.357898
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8591775
• LogD (pH = 7.4): 0.20778087
• Log P: 0.16012563
• 摩尔折射率: 106.3378 cm^3
• 极化性: 40.900093 Å^3
• 极化表面积: 86.13 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