6-hydroxy-7-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-2H-chromen-2-one

• ChemBase编号: 207573
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=c1cc(CN2CCN(CC2)c2ccccc2)c2c(o1)cc(c(c2)O)C
• InChI: InChI=1S/C21H22N2O3/c1-15-11-20-18(13-19(15)24)16(12-21(25)26-20)14-22-7-9-23(10-8-22)17-5-3-2-4-6-17/h2-6,11-13,24H,7-10,14H2,1H3
• InChIKey: VCVSTPBBGRKATB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-7-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-2H-chromen-2-one
• IUPAC传统名: 6-hydroxy-7-methyl-4-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one

登记号

• PubChem SID: 164263483
• PubChem CID: 1780133

理论计算性质

• Acid pKa: 9.711919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0246859
• LogD (pH = 7.4): 3.3320997
• Log P: 3.4588253
• 摩尔折射率: 102.9028 cm^3
• 极化性: 38.805874 Å^3
• 极化表面积: 53.01 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