7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-3-(pyridin-2-yl)-2H-chromen-2-one

• ChemBase编号: 222841
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c(=O)oc2c(CN3CCN(CC3)C)c(ccc2c1)O)c1ncccc1
• Canonical SMILES: CN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)c(c2)c1ccccn1
• InChI: InChI=1S/C20H21N3O3/c1-22-8-10-23(11-9-22)13-16-18(24)6-5-14-12-15(20(25)26-19(14)16)17-4-2-3-7-21-17/h2-7,12,24H,8-11,13H2,1H3
• InChIKey: ISNLLRBVIGXLKS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278751
• PubChem CID: 5349605

理论计算性质

• Acid pKa: 6.6946096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2291111
• LogD (pH = 7.4): 0.85967803
• Log P: 0.83157265
• 摩尔折射率: 100.0455 cm^3
• 极化性: 38.434383 Å^3
• 极化表面积: 65.9 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