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

• ChemBase编号: 227447
• 分子式: C21H21NO3
• 平均质量: 335.39634
• 单一同位素质量: 335.15214354
• SMILES: c12c(CN3CC(CC3)c3ccccc3)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: O=c1cc(C)c2c(o1)c(CN1CCC(C1)c1ccccc1)c(cc2)O
• InChI: InChI=1S/C21H21NO3/c1-14-11-20(24)25-21-17(14)7-8-19(23)18(21)13-22-10-9-16(12-22)15-5-3-2-4-6-15/h2-8,11,16,23H,9-10,12-13H2,1H3
• InChIKey: YAOFZBMTCQLESX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283357
• PubChem CID: 71754577

理论计算性质

• Acid pKa: 6.6235538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1369205
• LogD (pH = 7.4): 2.1836402
• Log P: 2.230337
• 摩尔折射率: 98.4618 cm^3
• 极化性: 37.664227 Å^3
• 极化表面积: 49.77 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